Lone pair orbital energies in group Vl and VII hydrides

1973 ◽  
Vol 50 (5) ◽  
pp. 322 ◽  
Author(s):  
D. A. Sweigart
Keyword(s):  
Lone Pair ◽  
Lone Pair Orbital ◽  
Orbital Energies

A Discussion on photoelectron spectroscopy - Orderings of π and σ ionization potentials in carbocyclic and heterocyclic aromatic compounds

1970 ◽  
Vol 268 (1184) ◽  
pp. 131-140 ◽  
Keyword(s):  
Photoelectron Spectroscopy ◽  
Aromatic Compounds ◽  
Lone Pair ◽  
Ionization Potentials ◽  
Photoelectron Spectra ◽  
Light Sources ◽  
Orbital Energies ◽  
Substituted Pyridines ◽  
Nitrogen Lone Pair ◽  
Electron Correlation Effects

Data on calculated orbital energies and experimentally measured ionization potentials of carbocyclic and heterocyclic aromatic compounds are compared and contrasted. The ordering or orbital energies and ionization potentials do not always seem to parallel one another, probably owing to either electron correlation effects, or to deviations from Koopman’s theorem. The effects on photoelectron spectra of using different light sources and analysers are discussed in relation to their bearing on the orbital orderings of aromatic compounds. The high resolution He 584 A. photoelectron spectrum of pyridine is shown to be open to two interpretations regarding the ordering of the ionization potentials of the π orbitals and the ‘nitrogen lone pair’ (n). One of the interpretations involves the three lowest pyridine ionization potentials being π (9.2 eV), π L (9.5 eV) and n (10.5 eV) whilst the other has the first three ionization potentials being the order π , n, π . The photoelectron spectra of substituted pyridines and diazines are discussed in the light of the two possible explanations for the pyridine spectrum.

Amino group stretching vibrations in primary aliphatic amines

1967 ◽  
Vol 45 (14) ◽  
pp. 1605-1610 ◽  
Author(s):  
P. J. Krueger ◽  
D. W. Smith
Keyword(s):  
Alkyl Chain ◽  
Inductive Effect ◽  
Lone Pair ◽  
Aliphatic Amines ◽  
Lone Pair Orbital ◽  
First Approximation ◽  
Symmetric Band ◽  
Integrated Intensity ◽  
Stretching Vibrations ◽  
Primary Aliphatic Amines

Primary aliphatic amines can be characterized by infrared spectroscopy as to the nature and degree of branching of the alkyl chain, using the fundamental antisymmetric and symmetric NH2 stretching frequencies measured in dilute C2Cl4 solution. Where steric and direct conjugation effects are absent both frequencies and the integrated intensity of the antisymmetric band increase linearly with decreasing inductive electron-donating power of the alkyl chain. The integrated intensity of the symmetric band, which is smaller than that for the antisymmetric band in all the 26 compounds studied, is independent of the inductive nature of the alkyl chain as a first approximation. These results indicate that the N-atom lone-pair orbital in RNH2 plays a negligibly small role in modifying the inductive effect of R on NH2 frequencies and intensities as long as the N-atom hybridization remains sp3.

scholarly journals A G2(MP2) theoretical study of substituent effects on H3BNHnCl3−n (n= 3-0) donor-acceptor complexes

2008 ◽  
Vol 6 (3) ◽  
pp. 400-403 ◽  
Author(s):  
Hafid Anane ◽  
Soufiane Houssame ◽  
Abdelali Guerraze ◽  
Abdeladim Guermoune ◽  
Abderrahim Boutalib ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Substituent Effects ◽  
Lone Pair ◽  
Proton Affinities ◽  
Lone Pair Orbital ◽  
Chlorine Substitution ◽  
Donor Acceptor ◽  
Nitrogen Lone Pair ◽  
The Stability ◽  
N Compounds

AbstractThe complexation energies of H3BNHnCl3−n (n= 3-0) complexes and the proton affinities of NHnCl3−n compounds have been computed at the G2(MP2) level of theory. G2(MP2) results show that the successive chlorine substitution on the ammonia decreases both the basicity of the NHnCl3−n ligands and the stability of H3BNHnCl3−n complexes. The findings are interpreted in terms of the rehybridisation of the nitrogen lone-pair orbital. The NBO partitioning scheme shows that the variation of the N-H and N-Cl bond lengths, upon complexation, is due to variation of “s” character in these bonds.

Lone-Pair Orbital Interactions in Polythiaadamantanes

2006 ◽  
Vol 110 (32) ◽  
pp. 9887-9899 ◽  
Author(s):  
Joseph E. Norton ◽  
Alejandro L. Briseno ◽  
Fred Wudl ◽  
K. N. Houk
Keyword(s):  
Lone Pair ◽  
Orbital Interactions ◽  
Lone Pair Orbital

Experimental evidence for delocalization of the lone-pair orbital in methanamine from (e,2e) spectroscopy

1984 ◽  
Vol 106 (4) ◽  
pp. 976-979 ◽  
Author(s):  
J. A. Tossell ◽  
S. M. Lederman ◽  
J. H. Moore ◽  
M. A. Coplan ◽  
D. J. Chornay
Keyword(s):  
Experimental Evidence ◽  
Lone Pair ◽  
Lone Pair Orbital

The electronic structure of cyclopentadienylindium

1982 ◽  
Vol 60 (6) ◽  
pp. 699-702 ◽  
Author(s):  
C. S. Lin ◽  
Dennis G. Tuck
Keyword(s):  
Electronic Structure ◽  
Dipole Moment ◽  
Related Species ◽  
Lone Pair ◽  
Photoelectron Spectra ◽  
Covalent Interaction ◽  
Orbital Energies ◽  
Calculated Dipole Moment ◽  
Dominant Feature ◽  
Cndo Calculations

CNDO calculations have been carried out for the molecule InC5H5 of C5υ symmetry. Overlap populations were calculated and compared with those for related species. The bonding between In and the organic moiety can be described as essentially a covalent interaction involving mainly indium 5s and 5p orbitals with ring pπ orbitals. A lone pair on indium is a dominant feature of the structure, and is largely responsible for a (calculated) dipole moment of 4.75 D. The calculated orbital energies are compared with experimental photoelectron spectra.

ChemInform Abstract: EXPERIMENTAL EVIDENCE FOR DELOCALIZATION OF THE LONE-PAIR ORBITAL IN METHANAMINE FROM (E,2E) SPECTROSCOPY

1984 ◽  
Vol 15 (21) ◽  
Author(s):  
J. A. TOSSELL ◽  
S. M. LEDERMAN ◽  
J. H. MOORE ◽  
M. A. COPLAN ◽  
D. J. CHORNAY
Keyword(s):  
Experimental Evidence ◽  
Lone Pair ◽  
Lone Pair Orbital

scholarly journals An Example of Lone Pair Orbital and Their Interaction——Gas Phase Ultravlolet Photoelctron Spectroscople Study of some Nitrogen Heterocyclle Compounds

1992 ◽  
Vol 8 (06) ◽  
pp. 809-813
Author(s):  
Wang Dian-Xun ◽  
◽  
Wang Dong ◽  
Zhao Heng-Qi ◽  
Tang Qing ◽  
...  
Keyword(s):  
Gas Phase ◽  
Lone Pair ◽  
Lone Pair Orbital
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