scholarly journals Proton-bound dimers of nitrogen heterocyclic molecules: Substituent effects on the structures and binding energies of homodimers of diazine, triazine, and fluoropyridine

2014 ◽  
Vol 140 (11) ◽  
pp. 114313 ◽  
Author(s):  
Isaac K. Attah ◽  
Sean P. Platt ◽  
Michael Meot-Ner (Mautner) ◽  
M. S. El-Shall ◽  
Saadullah G. Aziz ◽  
...  
Keyword(s):  
Substituent Effects ◽  
Binding Energies ◽  
Heterocyclic Molecules ◽  
Nitrogen Heterocyclic

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.

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.

The radio spectra of planar aromatic heterocycles: how to quantify and predict the negative inertial defects

2017 ◽  
Vol 19 (13) ◽  
pp. 8970-8976 ◽  
Author(s):  
Michaela K. Jahn ◽  
Jens-Uwe Grabow ◽  
Michael J. Travers ◽  
Dennis Wachsmuth ◽  
Peter D. Godfrey ◽  
...  
Keyword(s):  
Interstellar Medium ◽  
Aromatic Heterocycles ◽  
Heterocyclic Molecules ◽  
Aromatic Systems ◽  
Nitrogen Heterocyclic

The simplest tricyclic aromatic nitrogen heterocyclic molecules 5,6-benzoquinoline and 7,8-benzoquinoline are possible candidates for detection of aromatic systems in the interstellar medium.

Sign in / Sign up

Export Citation Format

Share Document