Molecular orbital study of the electronic structure and spectrum of hexahydro-1,3,5-trinitro-s-triazine

Malcolm K. Orloff; Patricia A. Mullen; Francis C. Rauch

doi:10.1021/j100909a026

Molecular orbital study of the electronic structure and spectrum of hexahydro-1,3,5-trinitro-s-triazine

The Journal of Physical Chemistry ◽

10.1021/j100909a026 ◽

1970 ◽

Vol 74 (10) ◽

pp. 2189-2192 ◽

Cited By ~ 33

Author(s):

Malcolm K. Orloff ◽

Patricia A. Mullen ◽

Francis C. Rauch

Keyword(s):

Electronic Structure ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study

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A Molecular Orbital Study of the Electronic Structure of Some 6-Substituted Uracils

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.60.1125 ◽

1987 ◽

Vol 60 (3) ◽

pp. 1125-1128 ◽

Cited By ~ 3

Author(s):

Paul George Abdul-Ahad ◽

Graham Alan Webb

Keyword(s):

Electronic Structure ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study ◽

Substituted Uracils

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Electronic structure and magnetic properties of the PO32− radical: A molecular-orbital study

Chemical Physics Letters ◽

10.1016/0009-2614(83)80063-3 ◽

1983 ◽

Vol 96 (6) ◽

pp. 636-640 ◽

Cited By ~ 2

Author(s):

Jacques Weber ◽

Yves Cornioley ◽

Michel Geoffroy

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study

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The electronic structure of the tetrasulphur tetranitride dication, S4N42+: an abinitio molecular orbital study

Canadian Journal of Chemistry ◽

10.1139/v82-325 ◽

1982 ◽

Vol 60 (17) ◽

pp. 2281-2285 ◽

Cited By ~ 15

Author(s):

Milan Trsic ◽

William G. Laidlaw ◽

Richard T. Oakley

Keyword(s):

Electronic Structure ◽

Molecular Orbital ◽

Bond Order ◽

Electron System ◽

Molecular Orbital Calculations ◽

Hartree Fock ◽

Molecular Orbital Study ◽

Orbital Study ◽

Uv Visible

Abinitio Hartree–Fock–Slater molecular orbital calculations on the planar tetrasulphur tetranitride dication S4N42+ reveal that it can be described as a fully delocalised 10 π-electron system. Overlap populations for the NS bonds suggest a bond order substantially stronger than in neutral S4N4. The strong uv/visible absorptions observed for S4N42+ at 346 and 262 nm are assigned to nπS → π* and nπN → π* excitations. The Hartree–Fock–Slater π-molecular orbital manifold is discussed in relation to simple HMO concepts.

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Change in a protein's electronic structure induced by an explicit solvent: Anab initio fragment molecular orbital study of ubiquitin

Journal of Computational Chemistry ◽

10.1002/jcc.20686 ◽

2007 ◽

Vol 28 (10) ◽

pp. 1750-1762 ◽

Cited By ~ 57

Author(s):

Yuto Komeiji ◽

Toyokazu Ishida ◽

Dmitri G. Fedorov ◽

Kazuo Kitaura

Keyword(s):

Electronic Structure ◽

Molecular Orbital ◽

Fragment Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study ◽

Explicit Solvent

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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

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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

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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

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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

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Electronic structure and molecular orbital study of hole-transport material triphenylamine derivatives

Journal of Luminescence ◽

10.1016/j.jlumin.2005.11.016 ◽

2007 ◽

Vol 124 (2) ◽

pp. 333-342 ◽

Cited By ~ 34

Author(s):

Bo-Cheng Wang ◽

Hsien-Ren Liao ◽

Jian-Chuang Chang ◽

Likey Chen ◽

Jyi-Tyan Yeh

Keyword(s):

Electronic Structure ◽

Molecular Orbital ◽

Hole Transport ◽

Molecular Orbital Study ◽

Orbital Study

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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

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Molecular orbital study of the electronic structure and spectrum of hexahydro-1,3,5-trinitro-s-triazine

A Molecular Orbital Study of the Electronic Structure of Some 6-Substituted Uracils

Electronic structure and magnetic properties of the PO32− radical: A molecular-orbital study

The electronic structure of the tetrasulphur tetranitride dication, S4N42+: an abinitio molecular orbital study

Change in a protein's electronic structure induced by an explicit solvent: Anab initio fragment molecular orbital study of ubiquitin

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 the electronic structure and the rotational barrier of benzene in the helicopter complex Os3(CO)9(C6H6)

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')

Electronic structure and molecular orbital study of hole-transport material triphenylamine derivatives

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 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')