Substituent effects on the molecular core binding energies of some halogenated methanes

1971 ◽  
pp. 3286 ◽  
Author(s):  
D. T. Clark ◽  
D. Kilcast
Keyword(s):  
Substituent Effects ◽  
Binding Energies ◽  
Molecular Core ◽  
Halogenated Methanes

ESCA spectra and molecular charge distributions for some pyrimidine and purine bases

1978 ◽  
Vol 56 (11) ◽  
pp. 1555-1561 ◽  
Author(s):  
James Peeling ◽  
Frank E. Hruska ◽  
N. Stewart McIntyre
Keyword(s):  
Electron Spectroscopy ◽  
Individual Component ◽  
Substituent Effects ◽  
Binding Energies ◽  
Core Electron ◽  
Purine Bases ◽  
The Core ◽  
Charge Distributions ◽  
Molecular Charge ◽  
Electron Binding Energies

A series of pyrimidine and purine bases bas been studied experimentally by electron spectroscopy for chemical analysis. Individual component peaks in the spectra were assigned on the basis of known substituent effects on core electron binding energies. Binding energies for all the core levels in the molecules provide sufficient data to determine the molecular charge distributions. The results compare favourably with atomic charges determined theoretically in the CNDO/2 molecular orbital formalism.

Zur Elektronenstruktur der Thiokumulene / The Electronic Structure of Thiocumulenes

1973 ◽  
Vol 28 (3-4) ◽  
pp. 188-195 ◽  
Author(s):  
Jürgen Kroner ◽  
Walter Strack ◽  
Florian Holsboer ◽  
Wolfgang Kosbahn
Keyword(s):  
Carbon Dioxide ◽  
Electronic Structure ◽  
Sulfur Dioxide ◽  
Gas Phase ◽  
Substituent Effects ◽  
Uv Spectra ◽  
Binding Energies ◽  
X Ray ◽  
The Core ◽  
Ci Calculations

The He(I) photoelectron(PE) spectra, the core binding energies according to X-ray photoelectron(ESCA) spectra, and the gas phase far UV spectra of the bent cumulenes sulfur dioxide, N-tert-butylsulnnylamine, and di-tert-butylsulfurdiimide are presented. The PE spectra are discussed by comparing them to those of the linear carbon analogues as carbon dioxide, tert-butylisocyanate and di-tert-butylcarbodiimide. Modified CNDO-CI calculations give satisfying interpretations of the substituent effects.

scholarly journals Ultrafast Dynamics of 1,3-Cyclohexadiene in Highly Excited States

2011 ◽  
Vol 2011 ◽  
pp. 1-6 ◽  
Author(s):  
Christine C. Bühler ◽  
Michael P. Minitti ◽  
Sanghamitra Deb ◽  
Jie Bao ◽  
Peter M. Weber
Keyword(s):  
Structural Dynamics ◽  
Photoelectron Spectroscopy ◽  
Ring Opening ◽  
Rydberg State ◽  
Binding Energies ◽  
Ultrafast Dynamics ◽  
Structural Distortions ◽  
Molecular Core ◽  
Rydberg Electron ◽  
Electron Binding

The ultrafast dynamics of 1,3-cyclohexadiene has been investigated via structurally sensitive Rydberg electron binding energies and shown to differ upon excitation to the 1B state and the 3p Rydberg state. Excitation of the molecule with 4.63 eV photons into the ultrashort-lived 1B state yields the well-known ring opening to 1,3,5-hexatriene, while a 5.99 eV photon lifts the molecule directly into the 3p-Rydberg state. Excitation to 3p does not induce ring opening. In both experiments, time-dependent shifts of the Rydberg electron binding energy reflect the structural dynamics of the molecular core. Structural distortions associated with 3p-excitation cause a dynamical shift in the - and -binding energies by 10 and 26 meV/ps, respectively, whereas after excitation into 1B, more severe structural transformations along the ring-opening coordinate produce shifts at a rate of 40 to 60 meV/ps. The experiment validates photoionization-photoelectron spectroscopy via Rydberg states as a powerful technique to observe structural dynamics of polyatomic molecules.

A COMPARATIVE STUDY OF META/PARA SUBSTITUTION EFFECTS ON THE HYDROGEN-BONDED COMPLEX OF ANILINE-H2O: OBSERVATIONS FROM COMPUTATION

2011 ◽  
Vol 10 (05) ◽  
pp. 567-579 ◽  
Author(s):  
YING TAN ◽  
LIJUAN ZHU ◽  
XIUCHAN XIAO ◽  
SHUHUA HE ◽  
YANZHI GUO ◽  
...  
Keyword(s):  
Natural Bond Orbital ◽  
Substituent Effects ◽  
Binding Energies ◽  
Substitution Effects ◽  
Physical Origin ◽  
Aim Analysis ◽  
Position Effects ◽  
Meta Position ◽  
Text Interaction ◽  
Hydrogen Bonded

Compared with para-substitution, substituent effects ( R = NH 2, OH , CH 3, F , Cl , H , SiH 3, CHO , CN , NO 2) of meta-position effects on hydrogen-bonded complex of aniline with one water molecule are studied at B3LYP/6-311++G(d,p) level of theory. The differences in hydrogen bonding and some properties associated with the H -bond (such as bond length, vibrational frequency, binding energies, p K a values of aniline derivatives) are discussed between meta and para substitutions. Natural bond orbital (NBO) and atoms in molecules (AIM) analysis are applied to investigate the physical origin of the differences. The results show that the differences are mainly attributed to the variations in electron delocalization from amino group to phenyl ring (reflected by [Formula: see text] interaction) induced by substituents.

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