Extended CNDO calculations upon benzonitrile and ethynylbenzene

1972 ◽  
Vol 42 (3) ◽  
pp. 514-522 ◽  
Author(s):  
G.W. King ◽  
A.A.G. van Putten
Keyword(s):  
Extended Cndo ◽  
Cndo Calculations

Extended CNDO calculations upon styrene and aniline

1972 ◽  
Vol 44 (2) ◽  
pp. 286-297 ◽  
Author(s):  
G.W. King ◽  
A.A.G. van Putten
Keyword(s):  
Extended Cndo ◽  
Cndo Calculations

CNDO calculations of ring puckering potential energy

1976 ◽  
Vol 31 (2) ◽  
pp. 319-326 ◽  
Author(s):  
Giancarlo De Alti ◽  
Piero Decleva
Keyword(s):  
Potential Energy ◽  
Ring Puckering ◽  
Cndo Calculations

Photoelectron Spectra and Molecular Properties, XLVIII Carbonates and Thiocarbonates

1975 ◽  
Vol 30 (11-12) ◽  
pp. 862-874 ◽  
Author(s):  
K. Wittel ◽  
E. E. Astrup ◽  
H. Bock ◽  
G. Graeffe ◽  
H. Juslén
Keyword(s):  
Ionization Potential ◽  
Substituent Effects ◽  
Lone Pair ◽  
Emission Spectra ◽  
Low Energy ◽  
Photoelectron Spectra ◽  
Energy Bands ◽  
Open Chain ◽  
First Ionization Potential ◽  
Cndo Calculations

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.

CNDO calculations of nickel atom clusters

1974 ◽  
Vol 42 (1) ◽  
pp. 249-260 ◽  
Author(s):  
G. Blyholder
Keyword(s):  
Nickel Atom ◽  
Atom Clusters ◽  
Cndo Calculations

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

1978 ◽  
Vol 33 (3) ◽  
pp. 284-290 ◽  
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.

CNDO calculations for phenylene rotations in bisphenol A polycarbonate

1990 ◽  
Vol 23 (7) ◽  
pp. 1941-1945 ◽  
Author(s):  
Y. J. Sung ◽  
C. L. Chen ◽  
A. C. Su
Keyword(s):  
Bisphenol A ◽  
Bisphenol A Polycarbonate ◽  
Cndo Calculations

scholarly journals CNDO Calculations on the Electronic Spectra of Several Saturated Compounds

1972 ◽  
Vol 45 (10) ◽  
pp. 3026-3030 ◽  
Author(s):  
Naoto Ohmichi ◽  
Akio Tajiri ◽  
Takeshi Nakajima
Keyword(s):  
Electronic Spectra ◽  
Cndo Calculations
Sign in / Sign up

Export Citation Format

Share Document