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

Milan Trsic; William G. Laidlaw; Richard T. Oakley

doi:10.1139/v82-325

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.

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

Ab initio molecular orbital study of simple 1,3-dipolar reactions

Australian Journal of Chemistry ◽

10.1071/ch9760465 ◽

1976 ◽

Vol 29 (3) ◽

pp. 465 ◽

Cited By ~ 27

Author(s):

D Poppinger

Keyword(s):

Transition State ◽

Ab Initio ◽

Molecular Orbital ◽

Transition States ◽

Basis Sets ◽

Molecular Orbital Calculations ◽

Molecular Orbital Study ◽

Orbital Study ◽

Extended Basis ◽

Optimized Geometries

Ab initio molecular orbital calculations with minimal and extended basis sets have been carried out for the 1,3-dipolar addition of fulminic acid to acetylene, ethylene, ethynamine and propynenitrile. Optimized geometries are reported for the transition states HCNO+C2H2, HCNO+C2H4, HCNO+ C2HNH2, for the adducts isoxazole and 2-isoxazoline, and for nitrosocyclopropene as a possible intermediate. The calculations indicate that (a) these 1,3-dipolar reactions are synchronous processes, (b) the geometry of the transition state is insensitive to substitution and (c) of the isomeric substituted adducts, 5-aminoisoxazole and isoxazole-4-carbonitrile should be formed preferentially.

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

ChemInform Abstract: Structural and Molecular Orbital Study of the Furazan N-Oxide System. Structures of 3-Amino-4-methylfurazan N-Oxide and 4-Amino-3-methylfurazan N-Oxide, and Molecular Orbital Calculations

ChemInform ◽

10.1002/chin.198834052 ◽

1988 ◽

Vol 19 (34) ◽

Author(s):

P. UGLIENGO ◽

D. VITERBO ◽

M. CALLERI

Keyword(s):

Molecular Orbital ◽

Oxide System ◽

Molecular Orbital Calculations ◽

Molecular Orbital Study ◽

Orbital Study

Download Full-text

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

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

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 of simple 1,3-dipolar reactions

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

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

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')

ChemInform Abstract: Structural and Molecular Orbital Study of the Furazan N-Oxide System. Structures of 3-Amino-4-methylfurazan N-Oxide and 4-Amino-3-methylfurazan N-Oxide, and Molecular Orbital Calculations

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')