Extended CNDO calculations upon benzonitrile and ethynylbenzene

Photoelectron (PE) spectra of ethylene and vinylene carbonates and thiocarbonates as well as of methylene trithiocarbonate and some open-chain derivatives are reported.The low energy bands, well separated in the unsaturated compounds, are assigned to lone pair and π type ionizations. The assignment is based on comparison of PE spectra, modified CNDO calculations, and sulfur Κβ emission spectra. The pronounced substituent effects due to which the first ionization potential varies from 8.4 eV to 11.1 eV are discussed.

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ChemInform Abstract: CNDO CALCULATIONS OF THE TRANS LONG-PAIR EFFECT ON THE ALDEHYDIC CARBON-HYDROGEN FORCE CONSTANT AS INFLUENCED BY IONS

Chemischer Informationsdienst ◽

10.1002/chin.198325047 ◽

1983 ◽

Vol 14 (25) ◽

Author(s):

K. MIASKIEWICZ ◽

J. SADLEJ

Keyword(s):

Force Constant ◽

Cndo Calculations

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CNDO calculations of nickel atom clusters

Surface Science ◽

10.1016/0039-6028(74)90015-6 ◽

1974 ◽

Vol 42 (1) ◽

pp. 249-260 ◽

Cited By ~ 70

Author(s):

G. Blyholder

Keyword(s):

Nickel Atom ◽

Atom Clusters ◽

Cndo Calculations

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Theoretical studies on organic transition-metal complexes—I. Parameterization and calibration of an extended CNDO/2 method for the calculation of stability constants

Polyhedron ◽

10.1016/s0277-5387(00)80872-4 ◽

1987 ◽

Vol 6 (6) ◽

pp. 1215-1222 ◽

Cited By ~ 3

Author(s):

John A. Hunter ◽

John O. Morley

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Stability Constants ◽

Transition Metal Complexes ◽

Theoretical Studies ◽

Organic Transition ◽

Extended Cndo

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Photoelektronen-Spektren und Moleküleigenschaften, LXIX [1, 2]. Moleküle mit S·̱·̱̱·̱·̱·̱̱·̱N-Mehrfachbindungen / Photoelectron Spectra and Molecular Properties, LXIX [1,2]. Molecules with S·̱·̱̱·̱·̱·̱̱·̱N Multiple Bonds

Zeitschrift für Naturforschung B ◽

10.1515/znb-1978-0307 ◽

1978 ◽

Vol 33 (3) ◽

pp. 284-290 ◽

Cited By ~ 11

Author(s):

Bahman Solouki ◽

Hans Bock ◽

Oskar Glemser

Keyword(s):

Radical Cation ◽

Molecular Properties ◽

Photoelectron Spectra ◽

Multiple Bonds ◽

Related Compounds ◽

Cndo Calculations

The He(I) photoelectron spectra of the following molecules with S·̱·̱̱·̱·̱·̱̱·̱N multiple bondsare assigned by radical cation state comparison between the chemically related compounds as well as by MO models based on CNDO calculations. From the ionisation energies of the O=S=O/HN=S=O pair a parameter απSN can be deduced, which proves to be useful in the discussion of other SN compounds like R3C-N=S=O and RN=S=NR.

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