Anomalous temperature dependence of nuclear quadrupole interactions in strongly hydrogen-bonded systems from first principles

2005 ◽  
Vol 123 (7) ◽  
pp. 074501 ◽  
Author(s):  
J. Schmidt ◽  
D. Sebastiani
Keyword(s):  
Temperature Dependence ◽  
First Principles ◽  
Anomalous Temperature Dependence ◽  
Anomalous Temperature ◽  
Quadrupole Interactions ◽  
Nuclear Quadrupole Interactions ◽  
Nuclear Quadrupole ◽  
Hydrogen Bonded Systems ◽  
Hydrogen Bonded

Theoretical investigation of nuclear quadrupole interactions in DNA at first-principles level

HFI/NQI 2007 ◽  
2008 ◽  
pp. 601-606 ◽  
Author(s):  
Dip N. Mahato ◽  
Archana Dubey ◽  
R. H. Pink ◽  
R. H. Scheicher ◽  
S. R. Badu ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
First Principles ◽  
Quadrupole Interactions ◽  
Nuclear Quadrupole Interactions ◽  
Nuclear Quadrupole

Conformational Analysis of Chloromethylenimine and its Hydrogen-Bonded Dimers with Water from the Study of Nuclear Quadrupole Interactions

1996 ◽  
Vol 51 (5-6) ◽  
pp. 534-536 ◽  
Author(s):  
N. Sathyan ◽  
V. Santhanam ◽  
J. Sobhanadri
Keyword(s):  
Proton Affinity ◽  
Quadrupole Coupling Constant ◽  
Basis Set ◽  
Coupling Constant ◽  
Quadrupole Interactions ◽  
Nuclear Quadrupole Interactions ◽  
Nuclear Quadrupole Coupling Constant ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole ◽  
Hydrogen Bonded

Abstract A molecular conformation study on N-Chloromethylenimine and its 1:1 dimeric form with water has been carried out using the ab-initio method at 6-31 G and 6-31 G* basis set. We consider the two most stable conformers of the N-chloromethylenimine -water binary mixture involving double hydrogen bonds. In all cases the proton affinity has been calculated. Each system considered in this work has the nuclear quadrupole interactions of the nitrogen and chlorine resonant nuclei which have been calculated and compared. It is found that the nuclear quadrupole coupling constant for the nitrogen nucleus increases in the hydrogen bonded complexes and decreases for the chlorine nucleus compared to the monomeric values. The influence of proton affinity is reflected in the nuclear quadrupole coupling constant.

First-Principles Investigation of Nitrogen Nuclear Quadrupole Interactions in the RDX (C3H6N6O6) System

1995 ◽  
Vol 99 (22) ◽  
pp. 9051-9055 ◽  
Author(s):  
Ranjit Pati ◽  
Sudha Srinivas ◽  
Tina Briere ◽  
T. P. Das ◽  
N. Sahoo ◽  
...  
Keyword(s):  
First Principles ◽  
Quadrupole Interactions ◽  
Nuclear Quadrupole Interactions ◽  
Nuclear Quadrupole
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