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)

Eluvathingal D. Jemmis; Kalathingal T. Giju

doi:10.1021/om960889l

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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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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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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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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Molecular and electronic structure of 1,2-disilacyclobutabenzenes. Ab initio molecular orbital and density functional study

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10.1016/s0022-328x(96)06438-8 ◽

1996 ◽

Vol 524 (1-2) ◽

pp. 107-114 ◽

Cited By ~ 7

Author(s):

M. Eckert-Maksic´ ◽

Z. Glasovac ◽

M. Hodosˇcˇek ◽

A. Lesar ◽

Z.B. Maksic´

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Molecular And Electronic Structure

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Ab-initio density functional study of defect-free and defective CdO

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10.1002/pssc.200461816 ◽

2005 ◽

Vol 2 (10) ◽

pp. 3548-3551 ◽

Cited By ~ 3

Author(s):

R. Ferro ◽

J. A. Rodríguez ◽

M. Verstraete ◽

V. Solomko ◽

P. Bertrand

Keyword(s):

Ab Initio ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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29Si NMR Chemical Shifts of Siloxanes: Ab Initio and Density Functional Study

Organosilicon Chemistry Set ◽

10.1002/9783527620777.ch56d ◽

2008 ◽

pp. 334-338

Author(s):

Georgios Tsantes ◽

Norbert Auner ◽

Thomas Mller

Keyword(s):

Ab Initio ◽

Density Functional ◽

Chemical Shifts ◽

Functional Study ◽

29Si Nmr ◽

Density Functional Study ◽

Nmr Chemical Shifts

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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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Integrated Ferroelectrics ◽

10.1080/10584580108215697 ◽

2001 ◽

Vol 32 (1-4) ◽

pp. 267-278 ◽

Cited By ~ 35

Author(s):

Thorsten Ochs ◽

Sibylle Köstlmeier ◽

Christian Elsässer

Keyword(s):

Ab Initio ◽

Density Functional ◽

Local Density ◽

Functional Study ◽

Microscopic Structure ◽

Density Functional Study ◽

Local Density Functional ◽

Structure And Bonding

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Comment on “High-Level ab Initio and Density Functional Study of the CH + NO Reaction Product Branching”

The Journal of Physical Chemistry A ◽

10.1021/jp991701p ◽

2000 ◽

Vol 104 (6) ◽

pp. 1362-1362

Author(s):

Allan L. L. East ◽

W. D. Allen

Keyword(s):

Ab Initio ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

High Level ◽

Product Branching

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ChemInform Abstract: An ab initio and Density Functional Study of Al3As, Al3As-, AlAs3, and AlAs3-.

ChemInform ◽

10.1002/chin.200245002 ◽

2010 ◽

Vol 33 (45) ◽

pp. no-no

Author(s):

Edet F. Archibong ◽

Alain St-Amant

Keyword(s):

Ab Initio ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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