Vertical spectrum of ethene: uncontracted versus contracted correlation methods and the role of the adapted molecular orbitals

Chemical Physics Letters ◽

10.1016/s0009-2614(98)00933-6 ◽

1998 ◽

Vol 295 (3) ◽

pp. 181-188 ◽

Author(s):

M.Pilar Pérez-Casany ◽

Ignacio Nebot-Gil ◽

José Sánchez-Marı́n ◽

Oscar Castell Marcos ◽

Jean-Paul Malrieu

Keyword(s):

Molecular Orbitals ◽

Correlation Methods

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Development of Prediction Models for the Reactivity of Organic Compounds with Ozone in Aqueous Solution by Quantum Chemical Calculations: The Role of Delocalized and Localized Molecular Orbitals

Environmental Science & Technology ◽

10.1021/acs.est.5b00902 ◽

2015 ◽

Vol 49 (16) ◽

pp. 9925-9935 ◽

Author(s):

Minju Lee ◽

Saskia G. Zimmermann-Steffens ◽

J. Samuel Arey ◽

Kathrin Fenner ◽

Urs von Gunten

Keyword(s):

Aqueous Solution ◽

Quantum Chemical Calculations ◽

Organic Compounds ◽

Quantum Chemical ◽

Prediction Models ◽

Molecular Orbitals ◽

Localized Molecular Orbitals

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Electronic structure of ruthenium complexes. Role of individual molecular orbitals in the transmission of the mutual influences of ligands in nitrosyl complexes

Journal of Structural Chemistry ◽

10.1007/bf00753816 ◽

1987 ◽

Vol 28 (3) ◽

pp. 363-378

Author(s):

L. N. Mazalov ◽

�. A. Kravtsova ◽

V. V. Murakhtanov

Keyword(s):

Electronic Structure ◽

Ruthenium Complexes ◽

Molecular Orbitals ◽

Nitrosyl Complexes

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Molecular orbitals from group orbitals. 5. Role of steric effects in the perturbational molecular orbital method of conformational analysis

Journal of the American Chemical Society ◽

10.1021/ja00474a055 ◽

1978 ◽

Vol 100 (6) ◽

pp. 1936-1938 ◽

Author(s):

Saul Wolfe ◽

David J. Mitchell ◽

Myung-Hwan Whangbo

Keyword(s):

Conformational Analysis ◽

Molecular Orbital ◽

Molecular Orbitals ◽

Steric Effects ◽

Orbital Method ◽

Molecular Orbital Method ◽

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Longitudinal Analysis Of The Role Of Peer Support, Adult Models, And Peer Subcultures In Beginning Adolescent Substance Use: An Application Of Setwise Canonical Correlation Methods

Multivariate Behavioral Research ◽

10.1207/s15327906mbr1503_3 ◽

1980 ◽

Vol 15 (3) ◽

pp. 259-279 ◽

Author(s):

George J. Huba ◽

Joseph A. Wingard ◽

Peter M. Bentler

Keyword(s):

Substance Use ◽

Peer Support ◽

Longitudinal Analysis ◽

Canonical Correlation ◽

Adolescent Substance Use ◽

Adolescent Substance ◽

Correlation Methods

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Charge transfer processes: the role of optimized molecular orbitals

Dalton Transactions ◽

10.1039/c4dt00471j ◽

2014 ◽

Vol 43 (29) ◽

pp. 11209-11215 ◽

Author(s):

Benjamin Meyer ◽

Alex Domingo ◽

Tim Krah ◽

Vincent Robert

Keyword(s):

Wave Function ◽

Charge Transfer ◽

Molecular Orbitals ◽

Transfer Processes

The influence of the molecular orbitals on charge transfer (CT) reactions is analyzed through wave function-based calculations.

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On the role of localized molecular orbitals in the formation of bond dipoles

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2007.02.002 ◽

2007 ◽

Vol 810 (1-3) ◽

pp. 91-101 ◽

Author(s):

V. Gineityte

Keyword(s):

Molecular Orbitals ◽

Localized Molecular Orbitals

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ChemInform Abstract: GRAPH THEORY AND MOLECULAR ORBITALS PART 7, THE ROLE OF RESONANCE STRUCTURES

Chemischer Informationsdienst ◽

10.1002/chin.197503082 ◽

1975 ◽

Vol 6 (3) ◽

pp. no-no

Author(s):

D. CVETKOVIC ◽

I. GUTMAN ◽

N. TRINAJSTIC

Keyword(s):

Graph Theory ◽

Molecular Orbitals ◽

Resonance Structures ◽

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Graphical studies on the relations between the structure and reactivity of conjugated systems: the role of non-bonding molecular orbitals

Journal of Molecular Structure ◽

10.1016/0022-2860(75)80099-8 ◽

1975 ◽

Vol 28 (2) ◽

pp. 289-303 ◽

Author(s):

D. Cvetković ◽

I. Gutman ◽

N. Trinajstić

Keyword(s):

Molecular Orbitals ◽

Conjugated Systems

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ChemInform Abstract: MOLECULAR ORBITALS FROM GROUP ORBITALS. 5. ROLE OF STERIC EFFECTS IN THE PERTURBATIONAL MOLECULAR ORBITAL METHOD OF CONFORMATIONAL ANALYSIS

Chemischer Informationsdienst ◽

10.1002/chin.197827058 ◽

1978 ◽

Vol 9 (27) ◽

Author(s):

S. WOLFE ◽

D. J. MITCHELL ◽

M.-H. WHANGBO

Keyword(s):

Conformational Analysis ◽

Molecular Orbital ◽

Molecular Orbitals ◽

Steric Effects ◽

Orbital Method ◽

Molecular Orbital Method ◽

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IMPORTANCE OF CHARGE TRANSFER EXCITATIONS IN DNA ELECTRON SPECTRUM: A ZINDO SEMIEMPIRICAL QUANTUM-CHEMICAL STUDY

Modern Physics Letters B ◽

10.1142/s0217984904007360 ◽

2004 ◽

Vol 18 (16) ◽

pp. 825-831 ◽

Author(s):

E. B. STARIKOV

Keyword(s):

Charge Transfer ◽

Quantum Chemical ◽

Spectral Band ◽

Quantum Chemical Study ◽

Chemical Study ◽

Molecular Orbitals ◽

Purine Base ◽

Dna Conformations

Electron spectra of DNA model compounds, adenosine-thymidine and guanosine-cytidine nucleoside base pairs, as well as the relevant homogeneous stacked base pair steps in A-DNA and B-DNA conformations, were investigated using ZINDO semiempirical quantum-chemical method. This work confirms that, in DNA with intact Watson–Crick hydrogen bonding and base stacking, the highest occupied molecular orbitals (HOMO) are residing on purine base residues, whereas the lowest unoccupied molecular orbitals (LUMO) — on pyrimidine base residues. In general, the present results are satisfactorily comparable with the available experimental data. The role of charge transfer excitations in the polymer DNA 260 nm spectral band is discussed.

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