Ab initio molecular orbital study of the electronic structure and the rotational barrier of benzene in the helicopter complex Os3(CO)9(C6H6)

Jean Frederic Riehl; Nobuaki Koga; Keiji Morokuma

doi:10.1021/om00036a019

Ab initio molecular orbital study of the electronic structure and the rotational barrier of benzene in the helicopter complex Os3(CO)9(C6H6)

Organometallics ◽

10.1021/om00036a019 ◽

1993 ◽

Vol 12 (12) ◽

pp. 4788-4798 ◽

Cited By ~ 7

Author(s):

Jean Frederic Riehl ◽

Nobuaki Koga ◽

Keiji Morokuma

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Rotational Barrier ◽

Molecular Orbital Study ◽

Orbital Study

Ab initio molecular orbital study on the electronic structure of some excited hydrogen-bonding systems

The Journal of Physical Chemistry ◽

10.1021/j150650a002 ◽

1984 ◽

Vol 88 (6) ◽

pp. 1052-1055 ◽

Cited By ~ 17

Author(s):

Hidetsugu Tanaka ◽

Kichisuke Nishimoto

Keyword(s):

Hydrogen Bonding ◽

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study ◽

Bonding Systems

The electronic structure of intrinsic defects at TiO2 (110) surfaces: An ab initio molecular orbital study

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1996)57:6<1121::aid-qua10>3.0.co;2-a ◽

1996 ◽

Vol 57 (6) ◽

pp. 1121-1129 ◽

Cited By ~ 10

Author(s):

K. D. Schierbaum ◽

Wei-Xing Xu

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Intrinsic Defects ◽

Molecular Orbital Study ◽

Orbital Study

Ab Initio Molecular Orbital Study of Triruthenium Complexes: Geometrical and Electronic Structure of Ru3Cp3(.mu.-H)3(.mu.3-H)2, Ru3Cp3(.mu.-H)6+, and Ru3Cp3(.mu.-H)3 and Rearrangement of Ru3Cp3(.mu.-H)3(.mu.3:.eta.2-HCCR')

Organometallics ◽

10.1021/om00024a023 ◽

1994 ◽

Vol 13 (12) ◽

pp. 4765-4780 ◽

Cited By ~ 7

Author(s):

Jean-Frederic Riehl ◽

Nobuaki Koga ◽

Keiji Morokuma

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study

Rotational barrier of the allylcopper complex. An ab initio molecular-orbital study

Chemical Physics Letters ◽

10.1016/0009-2614(85)85132-0 ◽

1985 ◽

Vol 114 (5-6) ◽

pp. 516-519 ◽

Cited By ~ 4

Author(s):

M. Merchan ◽

R. Gonzalez-Luque ◽

I. Nebot-Gil ◽

F. Tomas

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Rotational Barrier ◽

Molecular Orbital Study ◽

Orbital Study

Electronic Structure of Bis(2,4-pentanedionato-O,O‘)oxovanadium(IV). A Photoelectron Spectroscopy, Electronic Spectroscopy, and ab Initio Molecular Orbital Study

Inorganic Chemistry ◽

10.1021/ic951457q ◽

1996 ◽

Vol 35 (13) ◽

pp. 3885-3890 ◽

Cited By ~ 19

Author(s):

Santo Di Bella ◽

Giuseppe Lanza ◽

Antonino Gulino ◽

Ignazio Fragalà

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Photoelectron Spectroscopy ◽

Electronic Spectroscopy ◽

Molecular Orbital Study ◽

Orbital Study

Ab initio molecular orbital study of the geometric and electronic structure of dimethylsulfurdiimine

Inorganica Chimica Acta ◽

10.1016/s0020-1693(00)88041-x ◽

1984 ◽

Vol 90 (2) ◽

pp. 105-109 ◽

Cited By ~ 9

Author(s):

S. Millefiori ◽

A. Millefiori ◽

G. Granozzi

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study

ChemInform Abstract: ELECTRONIC STRUCTURE AND MOLECULAR CONFORMATION OF FURAN AND PYRROLE AZOMETHINES. AN AB INITIO MOLECULAR ORBITAL STUDY

Chemischer Informationsdienst ◽

10.1002/chin.198151082 ◽

1981 ◽

Vol 12 (51) ◽

Author(s):

S. MILLEFIORI ◽

A. MILLEFIORI

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Conformation ◽

Molecular Orbital Study ◽

Orbital Study

ChemInform Abstract: AB INITIO MOLECULAR ORBITAL STUDY OF THE GEOMETRIC AND ELECTRONIC STRUCTURE OF DIMETHYLSULFURDIIMINE

Chemischer Informationsdienst ◽

10.1002/chin.198511078 ◽

1985 ◽

Vol 16 (11) ◽

Author(s):

S. MILLEFIORI ◽

A. MILLEFIORI ◽

G. GRANOZZI

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study

An ab initio molecular orbital study of methyl-substituted ethylene radical cations. Substitution pattern and rotational barrier

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(94)85003-8 ◽

1994 ◽

Vol 313 (2) ◽

pp. 207-218 ◽

Cited By ~ 6

Author(s):

Ohgi Takahashi ◽

Osamu Kikuchi

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Radical Cations ◽

Rotational Barrier ◽

Substitution Pattern ◽

Molecular Orbital Study ◽

Orbital Study

Ab Initio Molecular Orbital Study of Na(H2O)n (n = 1-6) Clusters and Their Ions. Comparison of Electronic Structure of the "Surface" and "Interior" Complexes

Journal of the American Chemical Society ◽

10.1021/ja00104a024 ◽

1994 ◽

Vol 116 (25) ◽

pp. 11436-11443 ◽

Cited By ~ 86

Author(s):

Kenro Hashimoto ◽

Keiji Morokuma

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study

Ab initio molecular orbital study of the electronic structure and the rotational barrier of benzene in the helicopter complex Os3(CO)9(C6H6)

Ab initio molecular orbital study on the electronic structure of some excited hydrogen-bonding systems

The electronic structure of intrinsic defects at TiO2 (110) surfaces: An ab initio molecular orbital study

Ab Initio Molecular Orbital Study of Triruthenium Complexes: Geometrical and Electronic Structure of Ru3Cp*3(.mu.-H)3(.mu.3-H)2, Ru3Cp*3(.mu.-H)6+, and Ru3Cp*3(.mu.-H)3 and Rearrangement of Ru3Cp*3(.mu.-H)3(.mu.3:.eta.2-HCCR')

Rotational barrier of the allylcopper complex. An ab initio molecular-orbital study

Electronic Structure of Bis(2,4-pentanedionato-O,O‘)oxovanadium(IV). A Photoelectron Spectroscopy, Electronic Spectroscopy, and ab Initio Molecular Orbital Study

Ab initio molecular orbital study of the geometric and electronic structure of dimethylsulfurdiimine

ChemInform Abstract: ELECTRONIC STRUCTURE AND MOLECULAR CONFORMATION OF FURAN AND PYRROLE AZOMETHINES. AN AB INITIO MOLECULAR ORBITAL STUDY

ChemInform Abstract: AB INITIO MOLECULAR ORBITAL STUDY OF THE GEOMETRIC AND ELECTRONIC STRUCTURE OF DIMETHYLSULFURDIIMINE

An ab initio molecular orbital study of methyl-substituted ethylene radical cations. Substitution pattern and rotational barrier

Ab Initio Molecular Orbital Study of Na(H2O)n (n = 1-6) Clusters and Their Ions. Comparison of Electronic Structure of the "Surface" and "Interior" Complexes

Ab Initio Molecular Orbital Study of Triruthenium Complexes: Geometrical and Electronic Structure of Ru3Cp3(.mu.-H)3(.mu.3-H)2, Ru3Cp3(.mu.-H)6+, and Ru3Cp3(.mu.-H)3 and Rearrangement of Ru3Cp3(.mu.-H)3(.mu.3:.eta.2-HCCR')