#highest occupied molecular orbital

[excavatinglizard]

Teeny tiny pre-studying Vash for your consideration

#dumb shit i do #trigun #highest occupied molecular orbital

[dandeliononthemoon]

Highest occupied molecular orbital = HOMO = gay

That's it. This is my evidence that science is gay.

#studying structure of matter be like #got reminded of this while i was studying for thse resit #*the #also dont mind me #i am currently running on 3 hours of sleep #tp.e #randomness era

[spadesolace]

HOMO

you mean Highest Occupied Molecular Orbital? damn studying about acids and bases in high school chemistry??

#tei talks a lot #wonniefied

[whats-in-a-sentence]

Figure 5.50 shows that liquid oxygen adheres to the poles of a magnet. (...) However, the molecular orbital description shows that the two highest energy electrons of the oxygen molecule occupy the two degenerate π*x and π*y antibonding orbitals (figure 5.50).

"Chemistry" 2e - Blackman, A., Bottle, S., Schmid, S., Mocerino, M., Wille, U.

#book quotes #chemistry #nonfiction #textbook #oxygen #polarity #magnetic #paramagnetic #orbitals #electrons

[wishikawa]

世界初のインドアニリン色素形成反応速度論(9)

1H-ピラゾロ［5,1-C] [1,2,4] トリアゾール (以下、ピラゾロトリアゾールと呼ぶ。)。　

ピラゾロトリアゾールはカプラーです。

4等量のピラゾロトリアゾールの母核上の置換基の種類によって、 そのカプラーのHOMOのエネルギー順位は適正な範囲内であっても高いもの(H)と低いもの(L)とがあります。

それらのカプラーの活性点の炭素原子にハロゲン原子を導入すると、 そのカプラーの(ネクスト)HOMOのエネルギー順位は低下します。

(ハロゲン原子をカプラー活性点の炭素に導入た場合には、 HOMOのエネルギー順位だけではなくネクストHOMOのエネルギー順位をも考慮する必要があります。)

(H)の場合に(ネクスト)HOMOのエネルギー順位は適正な範囲内であって、ハロゲン化された2等量カプラーは充分なカップリング反応性を示します。 (L)の場合には(ネクスト)HOMOのエネルギー順位は適正な範囲を超えて低下し、ハロゲン化された2等量カプラーは不充分なカップリング反応性を示します。

なお、ピラゾロトリアゾール(H)から生じるシアン色素を、 ピラゾロトリアゾール(L)から生じるシアン色素と比べてみると、

トリアゾール側において短波化��て吸収波形のショルダーとなって現れています。 (世界初のインドアニリン色素形成反応速度論(6)参照)

フェノールカプラーと2-カルバモイルナフトールカプラー

従来の4等量フェノールカプラーを（H）とし4等量2-カルバモイルナフトールカプラーを（L）とした場合においても、 同様な現象が起きていました。

（H）も（L）も充分なカップリング反応性を示します。 （H）の活性点をハロゲン化した2等量カプラーは充分なカップリング反応性を示します。 （L）の活性点をハロゲン化した2等量カプラーは不充分なカップリング反応性を示します。

従って、これらの現象はこのブログにおいて述べてきた論理に基づき説明することが出来ます。

アゾメチン色素形成反応

カップリング反応速度における、4等量カプラーと2等量カプラーとの関係及び、 色素形成反応速度における、4等量カプラーと2等量カプラーとの関係並びに、 カップリング反応速度と色素形成反応速度との関係は、 アゾメチン色素形成反応においても、このブログにおいて述べてきた論理に基づき説明することが出来ます。

HOMO : Highest Occupied Molecular Orbital 最高被占軌道 LUMO : Lowest Unoccupied Molecular Orbital 最低空軌道

完

表題のとうりである反応速度論そのものを除き、 本ブログに記載された事実は全て周知または公知の内容です。

参考文献等：更なる詳細については以下の出版物等を参照されたい。

The Theory of the Photographic Process FOURTH EDITION Edited by T.H.James MACMILLAN PUBLISHING CO., INC. 分子軌道法　広田　穣　著　裳華房 フロンティア軌道法入門　I.フレミング　著　福井　謙一　監修　竹内　敬人・友田　修司　訳　講談社サイエンティフィク 演習有機反応　稲本　直樹・秋葉欣哉・岡崎廉治　著　株式会社　南江堂 物理化学　Raymond Chang　著　岩澤　康裕・北川　禎三・濱口　宏夫　訳　東京化学同人 KONICA MINORUTA TECHNOLOGY REPORT VOL2 (2005) https://research.konicaminolta.com/jp/pdf/technology_report/2005/pdf/treatise_014.pdf

Klopman/ Salem Equation http://ramsey1.chem.uic.edu/chem533/page5/page10/files/Klopman-Salem%20Equation.pdf

#ピラゾロトリアゾール #エネルギー順位 #カップリング反応性 #フェノールカプラー #2-カルバモイルナフトールカプラー #アゾメチン色素形成反応

[kemorg]

I learned a new fact today in my organic Chemistry class, and i wanted to share it! I just think it's neat

In organic chemistry HOMO stands for:

Highest

Occupied

Molecular

Orbitals

#homo #science #biochemistry #organic chemistry #gay #HOMO

[thenecromancersparade]

Are you HOMO? (highest occupied molecular orbital)

#chemistry

[miralseries]

Cf4 molecular geometry

This type of molecular scale interference was first proposed by Cohen and Fano 18 in photoionization and was successively demonstrated in the ionization of molecules induced by heavy ions 19, 20, 21, 22, 23, 24, 25, photons 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, as well as electrons 36, 37, 38. This oscillation phenomenon is usually referred to as bond oscillation 17, which can also be regarded as a result of the Cohen-Fano type 18 or the Young-type interference effect originated from the coherent superposition of the ( e, 2 e) amplitudes from the atoms in the molecule. Therefore the electron momentum distribution of a MO will be modulated by a cosine or sine function with periodicity of 2, where is the distance between atoms J a and J b. In momentum space, for a MO which can be approximated by a linear combination of atomic orbitals (LCAOs), the information about the equilibrium nuclear positions R J is only present in the phase factors exp(− i p ⋅ R J) introduced by Fourier transform of the wavefunction from position space to momentum space (see Methods for details). However, the geometry information of molecule is usually veiled due to the single-centered character of the momentum space wavefunction for MO. This unique ability of imaging MOs makes the EMS a robust technique for exploring the electronic structures of molecules in gas phase 16. Information about the ionizing orbital of neutral molecule is also imprinted on the high-harmonic radiation produced by the recombination of the re-collision electron with the parent ion in the laser field and allows the three-dimensional shape of the highest electronic orbital to be measured 12.Įlectron momentum spectroscopy (EMS), which is based on the electron-impact single ionization or ( e, 2 e) experiment near the Bethe ridge, is a well-established technique that can obtain the spherically averaged electron momentum distributions, or electron momentum profiles (see Supplementary Information Note 1), for any individual molecular orbitals (MOs) in principle 13, 14, 15. Thus one set of measurements simultaneously identifies the orbital wavefunction of molecule and the position of the atoms in the molecule in this laser induced electron tunneling and diffraction technique. By measuring the momentum distribution for these direct electrons, the fingerprint of the highest occupied molecular orbital can be observed through the filter of the suppressed binding potential through which the electron tunnels 9. On the other hand, the tunneled electron wave packet that directly emerges into the vacuum retains information about the orbital from which the electron is ionized 9. The well-established method in the conventional electron diffraction is then applicable to retrieve the bond lengths of molecule. In this technique, an intense laser field is employed to extract electron from a molecule itself, and within one laser period a fraction of the tunneled electron wave packet will be forced back to re-collide and diffract from the parent molecular ion. An alternative imaging approach emerged in the past decade, which is referred to as the laser induced electron diffraction 7, 8, 9, 10, 11, has also been demonstrated to image molecular structures with sub-Ångström precision. The geometry of a molecule is conventionally obtained by the methods of X-ray 1, 2 or electron diffraction 3, 4, 5, 6, from which the atomic positions are determined with sub-Ångström spatial resolution. The physical and chemical properties of molecules directly depend on their geometries and electronic structures that both have always been the central issues in molecular physics. Our approach provides a new robust tool for imaging molecules with high precision and has potential to apply to ultrafast imaging of molecular dynamics if combined with ultrashort electron pulses in the future. Thus, using one spectrometer, and in one measurement, the electron density distributions of MOs and the molecular geometry information can be obtained simultaneously. A very sensitive dependence of the oscillation period on interatomic distance is observed, which is used to determine F-F distance in CF 4 and O-O distance in CO 2 with sub-Ångström precision. Here we demonstrate the retrieval of interatomic distances from the multicenter interference effect revealed in the ratios of electron momentum profiles between two MOs with symmetric and anti-symmetric characters. However, the molecular geometry information is usually veiled due to the single-centered character of momentum space wavefunction of molecular orbital (MO). Electron momentum spectroscopy is a unique tool for imaging orbital-specific electron density of molecule in momentum space.

#Cf4 molecular geometry

[doctorstrust]

Lumo orbital

#Lumo orbital how to

The Diels-Alder reaction combines a diene with a dienophile to form a new six-membered ring.Let’s recap where we are with the Diels-Alder so far: A Quick Recap Of The Diels-Alder Reaction Summary – The Key Role Of Orbital Symmetry In Concerted Reactions Of Pi-Systemsġ.Under “Photochemical” Conditions, The Actually Works Pretty Well.Molecular Orbitals In The Diels-Alder Reaction: Interaction of the Diene HOMO with the Dienophile LUMO Is Favorable At Both Bond-Forming Sites.Molecular Orbitals In The Cycloaddition Between Ethene And Ethene Show Why The Reaction Is Unfavorable Under “Thermal” Conditions.Concerted Reactions: When Two Bonds Form At The Same Time, Multiple Orbitals Must Overlap.Bond Formation Requires Overlap Between The HOMO Of One Molecule (The Nucleophile) With The LUMO Of Another Molecule (The Electrophile).A Quick Recap Of The Diels-Alder Reaction.

#Lumo orbital how to

Using our previous posts on how to build up molecular orbitals, we’ll show how the Diels-Alder results from the constructive orbital overlap between the highest-occupied molecular orbital (HOMO) of the diene with the lowest-unoccupied molecular orbital (LUMO) of the dienophile. Today we’re going to go into the mechanism of the Diels-Alder reaction from a molecular orbital perspective. Performing CI or CASSCF calculations is almost always prohibitive for systems of chemical interest but of course they would be the way to go.The HOMO and LUMO In The Diels Alder Reaction Or just go straight to TDDFT calculations with hybrid orbitals which include a somewhat large percentage of HF exchange and polarized basis sets, but to always compare results to experimental values, if available, since DFT based calculations are Kohn-Sham orbitals which are defined for non-interacting electrons so the energy can be biased. RO calculations could yield wavefunctions with small to large values of spin contamination, so beware. As a consequence, RO calculations and Unrestricted calculations vary due to variational freedom. To the people who have asked me this question I strongly suggest to first try Restricted Open calculations, RODFT, which pair all electrons and treat them with identical orbitals and treat the unpaired ones independently. by calculating the transitions with such methods like TD-DFT (Time Dependent DFT) and look to the main orbital components of each within the set of α and β densities. Usually the approach is to work backwards when investigating the optical transitions of a, say, organic radical, e.g. Most people will then dismiss the HOMO/LUMO question for open shell systems as meaningless because ultimately we are dealing with two different sets of molecular orbitals. The energy difference between the HOMO and LUMO of any chemical species, known as the HOMO-LUMO gap, is a very useful quantity for describing and understanding the photochemistry and photophysics of organic molecules since most of the electronic transitions in the UV-Vis region are dominated by the electron transfer between these two frontier orbitals.īut when we talk about Frontier Orbitals we’re usually referring to their doubly occupied version in the case of open shell calculations the electron density with α spin is separate from the one with β spin, therefore giving rise to two separate sets of singly occupied orbitals and those in turn have a α-HOMO/LUMO and β-HOMO/LUMO, although SOMO (Singly Occupied Molecular Orbital) is the preferred nomenclature. The central tenet of the FMO theory resides on the idea that most of chemical reactivity is dominated by the interaction between these orbitals in an electron donor-acceptor pair, in which the most readily available electrons of the former arise from the HOMO and will land at the LUMO in the latter. The HOMO – LUMO orbitals are central to the Frontier Molecular Orbital (FMO) Theory devised by Kenichi Fukui back in the fifties.

#Lumo orbital

[lupine-publishers-aoics]

Prediction of Physico-Chemical Properties for Polycyclic Aromatic Hydrocarbons Based on Electronic Characteristics of Molecules

Abstract

QSPR models have been developed to predict of polycyclic aromatic hydrocarbons (PAHs) based on quantum chemical and integral spectroscopic descriptors. The first ionization potentials calculated from the energies of the highest occupied molecular orbital (HOMO), relative autocorrelation empirical parameters and the total number of electrons of non-ionized molecules were used as quantum chemical descriptors. Ionization potentials, electron affinities, boiling points, molecular masses, saturation vapor pressure of PAHs were studied as physical-chemical properties. Ionization potentials and electron affinities (IPs and EAs) are calculated by the use of density functional theory (DFT). The predictive power of resulting model is demonstrated by testing it on unseen data that were not used during model generation. The obtained models make it possible to estimate physical and chemical properties with sufficient accuracy for practical applications.

Read more about this article: https://lupinepublishers.com/chemistry-journal/fulltext/prediction-of-physico-chemical-properties-for-polycyclic-aromatic-hydrocarbons-based-on-electronic-characteristics-of-molecules.ID.000185.php

Read more Lupine Publishers Google Scholar articles: https://scholar.google.com/citations?view_op=view_citation&hl=en&user=zVgJHYIAAAAJ&cstart=20&pagesize=80&citation_for_view=zVgJHYIAAAAJ:dfsIfKJdRG4C

#aoics #Lupinepublishers #archive of organic and inorganic chemical sciences #articles

[csvidyalay]

#Advantages&DisadvantagesofDegenerateSemiconductors #Advantages&DisadvantagesofNon-DegenerateSemiconductors #DegenerateandNon-DegenerateSemiconductors

[scienceboi]

Got finals tomorrow. Thinking about how chemists really like to talk about HOMO.

#HOMO just stands for Highest Occupied Molecular Orbital #Still funny #homo and lumo #science #chemistry #chemist #chemicals #stem #the science boi speaks

[wishikawa]

The first reaction kinetics in the world with regard to indoaniline dye forming(9).

1H-pyrazolo［5,1-C] [1,2,4] triazole (hereinafter referred to as "pyrazolo-triazole")

Pyrazolo-triazole is a coupler.

Due to the variations of the substituent on the 4 equivalent pyrazolo-triazolic structure of mother nucleus, there exist hight energy level of the coupler's HOMO(H) and low one(L), even within the appropriate range.

Due to the introduction of halogen atom into the carbon atom on the active point of those couplers, the energy level of coupler's (Next)HOMO decrease.

(When a halogen atom is introduced into the carbon at the coupler's active point, it is necessary to concider not only the energy level of HOMO but also the energy level of NextHOMO.)

In the case of (H), the energy level of halogenized 2-equivalent coupler's (Next)HOMO remains within an appropriate range and its coupler shows sufficient coupling reactivity. In the case of (L), the energy level of halogenized 2-equivalent coupler's (Next)HOMO goes down over an appropriate range and its coupler shows unsufficient coupling reactivity.

When the cyan dye produced from pyrazolotriazole(H) is compared to the cyan dye produced from pyrazolotriazole(L), on the triazole side it becomes a shortened wave and appears as a shoulder of the absorption waveform. (See "The first reaction kinetics in the world with regard to indoaniline dye forming (6)")

phenolic coupler and 2-carbamoylnaphtholic coupler

Even when the conventional 4-equivalent phenolic coupler is (H) and the 4-equivalent 2-carbamoylnaphtholic coupler is (L), the same phenomenon has occured.

Both (H) and (L) show sufficient coupling reactivity. The halogenized 2-equivalent couple(H) shows sufficient coupling reactivity. The halogenized 2-equivalent couple(L) shows unsufficient coupling reactivity.

Therefor, the phenomenon can be explained based on the same logic described in this blog.

azomethine dye forming reaction

In the case of azomethine dye forming reaction, the relationship between a 4-equivalent coupler and 2-equivalent coupler in the coupling reaction's rate, the relationship between a 4-equivalent coupler and 2-equivalent coupler in the dye forming reaction's rate, and the relationship between the coupling reaction's rate and the dye forming rate also can be explained based on the logic described in this blog.

HOMO : Highest Occupied Molecular Orbital LUMO : Lowest Unoccupied Molecular Orbital

conclusion

All the facts described in this blog post are well known or publicly known but the reaction kinetics itself which is as the title of this blog post.

References: The following publications are references for further details. The Theory of the Photographic Process FOURTH EDITION Edited by T.H.James MACMILLAN PUBLISHING CO., INC. Molecular Orbital Method Written by Minoru Hirota SHOKABO Co., Ltd. Frontier Orbitals and Organic Chemical Reactions Written by Ian Fleming Supervised by Kennichi Fukui Translated by Takeuchi Yoshito, Tomoda Syuuji KODANSHA SCIENTIFIC Co., Ltd. The Seminar of Organic Chemical Reactions Witten by Naoki Inamoto,Kinya Akiba,Renji Okazaki NANKODO Co., Ltd. Physical Chemistry Written by Raymond Chang Translated by Iwasawa Yasuhiro, Kitagawa Teizou, Hamaguchi Hiroo TOKYOKAGAKUDOJIN Co., Ltd. KONICA MINORUTA TECHNOLOGY REPORT VOL2 (2005) https://research.konicaminolta.com/jp/pdf/technology_report/2005/pdf/treatise_014.pdf

Klopman/ Salem Equation http://ramsey1.chem.uic.edu/chem533/page5/page10/files/Klopman-Salem%20Equation.pdf

#pyrazolo-triazole #energy level #coupling reactivity #2-carbamoylnaphtholic coupler #phenolic coupler #azomethine dye

[oscarwildeismyidol]

No homo bro ( Highest energy Occupied Molecular Orbital )

#fuck chemistry #science #chemistry #fuck chemical bonding all my homies hate chemical bonding

[poetka]

I just saw a post that was like "stop using this common abbreviation because taking out some punctuation signs turns it into a slur" and like. what's the point? people are using this abbreviation in a totally different context and there's no way someone would see it and think it's that slur

Like I hear about "degenerate homos" twice a week but I'm not gonna walk up to my quantum mechanics lecturer and say that umm actually he can't use the widely accepted abbreviation for the highest occupied molecular orbitals because it's offensive in a different context

[whiplash2003]

They call me highest occupied molecular orbital