Ab Initio MO and Density Functional Theory Study of Substituent Effects on Electron Attachment to Benzyl Chlorides

Piotr I. Dem'yanov; Eugene M. Myshakin; Gernot Boche; Valery S. Petrosyan; Leonid N. Alekseiko

doi:10.1021/jp993043e

Ab Initio MO and Density Functional Theory Study of Substituent Effects on Electron Attachment to Benzyl Chlorides

The Journal of Physical Chemistry A ◽

10.1021/jp993043e ◽

1999 ◽

Vol 103 (51) ◽

pp. 11469-11473 ◽

Cited By ~ 4

Author(s):

Piotr I. Dem'yanov ◽

Eugene M. Myshakin ◽

Gernot Boche ◽

Valery S. Petrosyan ◽

Leonid N. Alekseiko

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Substituent Effects ◽

Electron Attachment ◽

Density Functional Theory Study ◽

Functional Theory ◽

Benzyl Chlorides ◽

Ab Initio Mo

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The gas phase acidity of trifluoromethanesulphonic acid. An ab initio MO and density functional theory study

Journal of Molecular Structure ◽

10.1016/s0022-2860(98)00389-5 ◽

1998 ◽

Vol 471 (1-3) ◽

pp. 105-113 ◽

Cited By ~ 4

Author(s):

André H Otto ◽

Thomas Steiger ◽

Sigurd Schrader

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Gas Phase ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Gas Phase Acidity ◽

Ab Initio Mo

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ChemInform Abstract: Analysis of Substituent Effects on the Claisen Rearrangement with ab initio and Density Functional Theory.

ChemInform ◽

10.1002/chin.199803032 ◽

2010 ◽

Vol 29 (3) ◽

pp. no-no

Author(s):

V. AVIYENTE ◽

H. Y. YOO ◽

K. N. HOUK

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Claisen Rearrangement ◽

Substituent Effects ◽

Functional Theory

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Density Functional Theory and ab Initio Computational Evidence for Nitrosamine Photoperoxides: Hammett Substituent Effects in the Photogeneration of the Nitrooxide Intermediate

Photochemistry and Photobiology ◽

10.1111/php.12941 ◽

2018 ◽

Vol 94 (5) ◽

pp. 975-984 ◽

Cited By ~ 1

Author(s):

Edyta M. Greer ◽

Kitae Kwon

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Substituent Effects ◽

Functional Theory

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Energetics of magnetic states in graphene nano-triangles: An ab-initio density functional theory study

10.1063/1.4736869 ◽

2012 ◽

Author(s):

Albert K. Dearden ◽

Swastik Kar ◽

John Hagopian ◽

Pulickel M. Ajayan ◽

Saroj K. Nayak

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Magnetic States

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Mechanism of Formation of Biocidal Imidazolidin-4-one Derivatives: An Ab Initio Density-Functional Theory Study

The Journal of Physical Chemistry A ◽

10.1021/jp060879q ◽

2006 ◽

Vol 110 (24) ◽

pp. 7621-7627 ◽

Cited By ~ 26

Author(s):

Akin Akdag ◽

Michael L. McKee ◽

S. D. Worley

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Study ◽

Mechanism Of Formation ◽

Functional Theory

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Ab initio and density functional theory study of the cyanide radical hydrogen abstraction from hydrogen molecules

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(97)00261-3 ◽

1998 ◽

Vol 428 (1-3) ◽

pp. 55-59 ◽

Cited By ~ 3

Author(s):

Branko S. Jursic

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Hydrogen Abstraction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hydrogen Molecules

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Ab initio Hartree–Fock and density functional theory study on molecular structures, energies, and vibrational frequencies of conformations of 2-hydroxy-3-nitropyridine and 3-hydroxy-2-nitropyridine

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.07.047 ◽

2008 ◽

Vol 70 (3) ◽

pp. 524-531 ◽

Cited By ~ 19

Author(s):

Fatih Ucun ◽

Vesile Güçlü ◽

Adnan Sağlam

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Vibrational Frequencies ◽

Molecular Structures ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hartree Fock

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Electronic Spectrum of Tryptophan-Phenylalanine. A Correlated Ab Initio and Time-Dependent Density Functional Theory Study

The Journal of Physical Chemistry B ◽

10.1021/jp906969n ◽

2009 ◽

Vol 113 (51) ◽

pp. 16443-16448 ◽

Cited By ~ 14

Author(s):

Carine Clavaguéra ◽

François Piuzzi ◽

Jean-Pierre Dognon

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Electronic Spectrum ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

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Ab initio density functional theory study of the electronic, dynamic, and thermoelectric properties of the crystalline pseudobinary chalcogenide (GeTe)x/(Sb2Te3)(x=1,2,3)

Physical Review B ◽

10.1103/physrevb.97.245205 ◽

2018 ◽

Vol 97 (24) ◽

Cited By ~ 7

Author(s):

Wilfredo Ibarra-Hernández ◽

Jean-Yves Raty

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Thermoelectric Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Catalytic polymerization of naphthalene by HF/BF3 super acid: an ab initio density functional theory study

Physical Chemistry Chemical Physics ◽

10.1039/c8cp02777c ◽

2018 ◽

Vol 20 (36) ◽

pp. 23311-23319 ◽

Cited By ~ 1

Author(s):

Po-Yu Yang ◽

Hsing-Yin Chen ◽

Shin-Pon Ju ◽

Chia-Lin Chang ◽

Gao-Shee Leu ◽

...

Keyword(s):

Density Functional Theory ◽

Reaction Mechanism ◽

Dft Calculations ◽

Ab Initio ◽

Density Functional ◽

Catalytic Polymerization ◽

Density Functional Theory Study ◽

Functional Theory ◽

Detailed Reaction Mechanism ◽

Super Acid

The detailed reaction mechanism of naphthalene catalytic polymerization by HF/BF3 has been investigated by DFT calculations and the directionality of the naphthalene-derived mesophase molecule has been explained.

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