Gas Phase Structure of the Bicyclo[2.2.1]heptane (Norbornane) Cation Radical: A Combined ab Initio MO and Density Functional Study

Michael J. Shephard; Michael N. Paddon-Row

doi:10.1021/j100010a020

Gas Phase Structure of the Bicyclo[2.2.1]heptane (Norbornane) Cation Radical: A Combined ab Initio MO and Density Functional Study

The Journal of Physical Chemistry ◽

10.1021/j100010a020 ◽

1995 ◽

Vol 99 (10) ◽

pp. 3101-3108 ◽

Cited By ~ 16

Author(s):

Michael J. Shephard ◽

Michael N. Paddon-Row

Keyword(s):

Ab Initio ◽

Gas Phase ◽

Phase Structure ◽

Density Functional ◽

Cation Radical ◽

Functional Study ◽

Density Functional Study ◽

Ab Initio Mo ◽

Gas Phase Structure

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Equilibrium structure of the carbon dioxide-water complex in the gas phase: an ab initio and density functional study

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(96)04770-7 ◽

1997 ◽

Vol 390 (1-3) ◽

pp. 157-167 ◽

Cited By ~ 17

Author(s):

Martina Kieninger ◽

Oscar N. Ventura

Keyword(s):

Carbon Dioxide ◽

Ab Initio ◽

Gas Phase ◽

Density Functional ◽

Equilibrium Structure ◽

Functional Study ◽

Density Functional Study ◽

Water Complex

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Density functional study for stacking energy of cytosine dimer: Ab initio MO calculations based on Slater-type basis set

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(2000)76:6<677::aid-qua1>3.0.co;2-c ◽

2000 ◽

Vol 76 (6) ◽

pp. 677-685 ◽

Cited By ~ 12

Author(s):

Noriyuki Kurita ◽

Masahiro Araki ◽

Kenji Nakao ◽

Kinya Kobayashi

Keyword(s):

Ab Initio ◽

Density Functional ◽

Basis Set ◽

Functional Study ◽

Slater Type ◽

Mo Calculations ◽

Density Functional Study ◽

Ab Initio Mo Calculations ◽

Ab Initio Mo

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Inductive and Steric Effects on the Gas-Phase Structure of tert-Butyl Acetate. Electron Diffraction and ab Initio MO Investigations

The Journal of Physical Chemistry ◽

10.1021/j100086a008 ◽

1994 ◽

Vol 98 (35) ◽

pp. 8632-8635 ◽

Cited By ~ 16

Author(s):

Hiroshi Takeuchi ◽

J. Enmi ◽

Manabu Onozaki ◽

Toru Egawa ◽

Shigehiro Konaka

Keyword(s):

Electron Diffraction ◽

Ab Initio ◽

Gas Phase ◽

Phase Structure ◽

Butyl Acetate ◽

Steric Effects ◽

Tert Butyl ◽

Ab Initio Mo ◽

Gas Phase Structure

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Ab-initio and density functional study of l- and d-forms of alanine and serine in gas phase and bulk aqueous medium

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2006.04.030 ◽

2007 ◽

Vol 66 (4-5) ◽

pp. 909-918 ◽

Cited By ~ 8

Author(s):

D.M. Upadhyay ◽

Amareshwar Kumar Rai ◽

D.K. Rai ◽

A.N. Singh ◽

Anup Kumar

Keyword(s):

Ab Initio ◽

Aqueous Medium ◽

Gas Phase ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Ab-Initio and Density Functional Study of L- & D- Forms of Alanine and Serine in Gas Phase and Bulk Aqueous Medium

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2006.07.011 ◽

2006 ◽

Author(s):

D UPADHYAY ◽

A RAI ◽

D RAI ◽

A SINGH ◽

A KUMAR

Keyword(s):

Ab Initio ◽

Aqueous Medium ◽

Gas Phase ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Ab initio study of the gas-phase structure and electronic properties of M–CH3 (M=Li, Na) and M–CCH (M=Li, Na, K): A combined post-Hartree–Fock and density functional theory study

The Journal of Chemical Physics ◽

10.1063/1.480671 ◽

2000 ◽

Vol 112 (3) ◽

pp. 1178-1191 ◽

Cited By ~ 21

Author(s):

G. Scalmani ◽

J. L. Brédas ◽

V. Barone

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Gas Phase ◽

Phase Structure ◽

Density Functional ◽

Ab Initio Study ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hartree Fock ◽

Gas Phase Structure

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Do Möbius Silabenzene and Möbius Phosphabenzene Exist? Ab Initio MO and Density Functional Study of Electrocyclic Ring-Opening Reactions of Hetero-Dewar Benzenes Containing Silicon or Phosphorus

Organometallics ◽

10.1021/om034103c ◽

2003 ◽

Vol 22 (26) ◽

pp. 5454-5462 ◽

Cited By ~ 6

Author(s):

Jebakumar Jeevanandam ◽

E. J. Padma Malar ◽

R. Gopalan

Keyword(s):

Ab Initio ◽

Ring Opening ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Ring Opening Reactions ◽

Ab Initio Mo

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Predicting the conformations of carvedilol based on its pharmacophore fragments: a gas phase and solvation ab initio and density functional study

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2003.08.078 ◽

2003 ◽

Vol 666-667 ◽

pp. 537-545 ◽

Cited By ~ 3

Author(s):

David R.P Almeida ◽

Donna M Gasparro ◽

Luca F Pisterzi ◽

Jason R Juhasz ◽

Ferenc Fülöp ◽

...

Keyword(s):

Ab Initio ◽

Gas Phase ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Organometallic Analogs of the Cyclobutadiene Dication: An Ab Initio MO and Density Functional Study of the Symmetrical Planar and Puckered [WL2(μ-CR)]2Complexes (L = H, Me, F, OH; R = H, F, Me)

Organometallics ◽

10.1021/om960889l ◽

1997 ◽

Vol 16 (7) ◽

pp. 1425-1429 ◽

Cited By ~ 3

Author(s):

Eluvathingal D. Jemmis ◽

Kalathingal T. Giju

Keyword(s):

Ab Initio ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Ab Initio Mo

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A Density Functional Study of the Addition of Water to SO3in the Gas Phase and in Aqueous Solution

The Journal of Physical Chemistry A ◽

10.1021/jp972146z ◽

1998 ◽

Vol 102 (17) ◽

pp. 2893-2898 ◽

Cited By ~ 43

Author(s):

Evert Jan Meijer ◽

Michiel Sprik

Keyword(s):

Aqueous Solution ◽

Gas Phase ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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