The structure and proton affinity of N-benzyl-N-(allenyl)trifluoromethanesulfonamide: FT-IR, DFT and ab initio
 study, NBO analysis

B. A. Shainyan; N. N. Chipanina; L. P. Oznobikhina; Yu. S. Danilevich

doi:10.1002/poc.3147

The structure and proton affinity of N-benzyl-N-(allenyl)trifluoromethanesulfonamide: FT-IR, DFT and ab initio study, NBO analysis

Journal of Physical Organic Chemistry ◽

10.1002/poc.3147 ◽

2013 ◽

Vol 26 (8) ◽

pp. 653-658 ◽

Cited By ~ 7

Author(s):

B. A. Shainyan ◽

N. N. Chipanina ◽

L. P. Oznobikhina ◽

Yu. S. Danilevich

Keyword(s):

Ab Initio ◽

Proton Affinity ◽

Nbo Analysis ◽

Ab Initio Study ◽

Ft Ir

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Methyl Cation Affinity vs Proton Affinity in Substituted Benzenes: An ab Initio Study

The Journal of Physical Chemistry A ◽

10.1021/jp9809282 ◽

1998 ◽

Vol 102 (17) ◽

pp. 2981-2987 ◽

Cited By ~ 15

Author(s):

Zvonimir B. Maksić ◽

Mirjana Eckert-Maksić ◽

Andrea Knežević

Keyword(s):

Ab Initio ◽

Proton Affinity ◽

Ab Initio Study ◽

Substituted Benzenes ◽

Cation Affinity ◽

Methyl Cation

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Gas-Phase Proton Affinity of Nitric Acid and Its Esters. A Mass Spectrometric and ab Initio Study on the Existence and the Relative Stability of Two Isomers of Protonated Ethyl Nitrate

The Journal of Physical Chemistry ◽

10.1021/jp961323d ◽

1996 ◽

Vol 100 (41) ◽

pp. 16522-16529 ◽

Cited By ~ 10

Author(s):

Massimiliano Aschi ◽

Fulvio Cacace ◽

Giulia de Petris ◽

Federico Pepi

Keyword(s):

Nitric Acid ◽

Ab Initio ◽

Gas Phase ◽

Proton Affinity ◽

Relative Stability ◽

Mass Spectrometric ◽

Ab Initio Study

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Conformational stability, the spectroscopic (FT-IR and UV), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 6,8-diphenylimidazo[1,2-α]pyrazine molecule by ab initio HF and density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.06.021 ◽

2011 ◽

Vol 81 (1) ◽

pp. 339-352 ◽

Cited By ~ 2

Author(s):

İsa Sıdır ◽

Yadigar Gülseven Sıdır ◽

İsmail Kayagil

Keyword(s):

Ab Initio ◽

Density Functional ◽

Conformational Stability ◽

Nbo Analysis ◽

First Order ◽

Density Functional Methods ◽

Functional Methods ◽

Homo And Lumo ◽

Ft Ir ◽

Ab Initio Hf

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Stereoelectronic Effects on the Conformational Properties of 1,3-Dioxane, 1,3-Dithiane, and 1,3-Diselenane: An Ab Initio Study and NBO Analysis

Phosphorus Sulfur and Silicon and the Related Elements ◽

10.1080/10426500801963780 ◽

2008 ◽

Vol 183 (10) ◽

pp. 2399-2409

Author(s):

Davood Nori-Shargh ◽

Shamsi Rafatpanah

Keyword(s):

Ab Initio ◽

Nbo Analysis ◽

Ab Initio Study ◽

Stereoelectronic Effects ◽

Conformational Properties

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Configurational and Conformational Properties of 1,3,7,9-Tetraphospha-Cyclododeca-1,2,7,8-tetraene: An Ab Initio Study and NBO Analysis

Phosphorus Sulfur and Silicon and the Related Elements ◽

10.1080/10426500801963798 ◽

2008 ◽

Vol 183 (10) ◽

pp. 2410-2420

Author(s):

Davood Nori-Shargh ◽

Maryam Malek Hosseini ◽

Tina Ohaninan

Keyword(s):

Ab Initio ◽

Nbo Analysis ◽

Ab Initio Study ◽

Conformational Properties

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Ab initio study and NBO analysis of the allylic rearrangements (hetero Claisen and Cope rearrangements) and decarboxylation reactions (retro carbonyl ene reaction) of allylformate and allyldithioformate

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2007.08.008 ◽

2007 ◽

Vol 824 (1-3) ◽

pp. 1-7 ◽

Cited By ~ 7

Author(s):

Davood Nori-Shargh ◽

Abolfazl Shiroudi ◽

Ahmad Reza Oliaey ◽

Farzad Deyhimi

Keyword(s):

Ab Initio ◽

Nbo Analysis ◽

Ab Initio Study ◽

Ene Reaction ◽

Cope Rearrangements

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Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2,4-bis(2-methoxyphenyl)-1-phenylanthracene-9,10-dione by ab initio HF and density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.08.016 ◽

2014 ◽

Vol 117 ◽

pp. 413-421 ◽

Cited By ~ 46

Author(s):

Tomy Joseph ◽

Hema Tresa Varghese ◽

C. Yohannan Panicker ◽

Thies Thiemann ◽

K. Viswanathan ◽

...

Keyword(s):

Ab Initio ◽

Density Functional ◽

Nbo Analysis ◽

First Order ◽

Density Functional Methods ◽

Functional Methods ◽

Homo And Lumo ◽

Ft Ir ◽

Ab Initio Hf ◽

Ft Raman

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Stereoelectronic interaction effects (associated with the anomeric effects) on the stability of the stereoisomers of 1,4,5,8-tetraoxadecalin, 1,4,5,8-tetrathiadecalin and 1,4,5,8-tetraselenadecalin. An ab initio study and NBO analysis

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2009.10.027 ◽

2010 ◽

Vol 940 (1-3) ◽

pp. 129-134 ◽

Cited By ~ 7

Author(s):

Davood Nori-Shargh ◽

Neda Hassanzadeh ◽

Meisam Kosari ◽

Sasan Sharifi

Keyword(s):

Ab Initio ◽

Interaction Effects ◽

Nbo Analysis ◽

Ab Initio Study ◽

The Stability ◽

Anomeric Effects

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FT-IR, FT-Raman, ab initio and DFT studies, HOMO–LUMO and NBO analysis of 3-amino-5-mercapto-1,2,4-triazole

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.10.031 ◽

2012 ◽

Vol 86 ◽

pp. 242-251 ◽

Cited By ~ 30

Author(s):

R. John Xavier ◽

E. Gobinath

Keyword(s):

Ab Initio ◽

Nbo Analysis ◽

Dft Studies ◽

Ft Ir ◽

Homo Lumo ◽

Ab Initio And Dft ◽

Ft Raman

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An ab-initio study of the proton affinity of conjugated schiff-base and related nitrogen compounds: an analysis of the triggering site of bacteriorhodopsin

Journal of Molecular Structure ◽

10.1016/0022-2860(89)80070-5 ◽

1989 ◽

Vol 194 ◽

pp. 61-72 ◽

Cited By ~ 5

Author(s):

N. Sreerama ◽

Saraswathi Vishveshwara

Keyword(s):

Schiff Base ◽

Ab Initio ◽

Proton Affinity ◽

Nitrogen Compounds ◽

Ab Initio Study

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