Matrix Isolation Infrared and ab Initio Study of the 1:1 Complexes of Bromocyclopropane with NH3and (CH3)3N:  Evidence for a Novel C−H···N Hydrogen Bond

1999 ◽  
Vol 103 (23) ◽  
pp. 4572-4579 ◽  
Author(s):  
Brooke L. Bedell ◽  
Leah Goldfarb ◽  
Erin R. Mysak ◽  
Cindy Samet ◽  
Andy Maynard
Keyword(s):  
Hydrogen Bond ◽  
Ab Initio ◽  
Matrix Isolation ◽  
Ab Initio Study

scholarly journals Spectroscopic characterization of the complex of vinyl radical and carbon dioxide: Matrix isolation and ab initio study

2017 ◽  
Vol 147 (18) ◽  
pp. 184301 ◽  
Author(s):  
Sergey V. Ryazantsev ◽  
Daniil A. Tyurin ◽  
Vladimir I. Feldman ◽  
Leonid Khriachtchev
Keyword(s):  
Carbon Dioxide ◽  
Ab Initio ◽  
Matrix Isolation ◽  
Spectroscopic Characterization ◽  
Ab Initio Study ◽  
Vinyl Radical

Structure and selective visible photodissociation of the O3:Br2 and O3:BrCl complexes: An infrared matrix isolation and ab initio study

1997 ◽  
Vol 216 (1-2) ◽  
pp. 105-118 ◽  
Author(s):  
M. Bahou ◽  
L. Schriver-Mazzuoli ◽  
A. Schriver ◽  
P. Chaquin
Keyword(s):  
Ab Initio ◽  
Matrix Isolation ◽  
Ab Initio Study

Combined Matrix-Isolation Infrared and Theoretical DFT and ab Initio Study of the Nonionized Valine Conformers

1999 ◽  
Vol 103 (22) ◽  
pp. 4404-4412 ◽  
Author(s):  
S. G. Stepanian ◽  
I. D. Reva ◽  
E. D. Radchenko ◽  
L. Adamowicz
Keyword(s):  
Ab Initio ◽  
Matrix Isolation ◽  
Ab Initio Study ◽  
Combined Matrix

Does borazine–water behave like benzene-water? A matrix isolation infrared and ab initio study

2016 ◽  
Vol 144 (23) ◽  
pp. 234307 ◽  
Author(s):  
P. Mishra ◽  
K. Verma ◽  
D. Bawari ◽  
K. S. Viswanathan
Keyword(s):  
Ab Initio ◽  
Matrix Isolation ◽  
Ab Initio Study

Matrix Isolation and ab Initio Study of the Hydrogen-Bonded Complex between H2O2and (CH3)2O

2000 ◽  
Vol 104 (10) ◽  
pp. 2033-2037 ◽  
Author(s):  
James Goebel ◽  
Bruce S. Ault ◽  
Janet E. Del Bene
Keyword(s):  
Ab Initio ◽  
Matrix Isolation ◽  
Ab Initio Study ◽  
Hydrogen Bonded

Cooperative interaction between hydrogen bond and N···Y interactions (Y = H, Li, F, Cl, and Br): a comparative study

2015 ◽  
Vol 93 (6) ◽  
pp. 626-631
Author(s):  
Zahra Fallah Ebrahimi ◽  
Mehdi D. Esrafili ◽  
Esmail Vessally
Keyword(s):  
Hydrogen Bond ◽  
Comparative Study ◽  
Ab Initio ◽  
Halogen Bond ◽  
Cooperative Interaction ◽  
Ab Initio Study ◽  
Absolute Value ◽  
Lithium Bond ◽  
Cooperative Energy

A comparative ab initio study is performed to investigate the cooperativity between the N···H hydrogen bond and the N···Y interactions in XCN···HCN···YCN complexes, where X = H, F, and Y = H, Li, F, Cl, and Br. To understand the properties of the systems better, the corresponding dimers are also studied. It is found that the lithium bond has a larger influence on the hydrogen bond than vice versa. The shortening of the N···H distances in the trimers is dependent on the strength of the H···Y interactions and they become larger in the order lithium bond > hydrogen bond > halogen bond. The estimated values of cooperative energy Ecoop are all negative with much larger Ecoop in absolute value for the systems including lithium.

Conformations of Trimethyl Phosphite: A Matrix Isolation Infrared and ab Initio Study

2011 ◽  
Vol 115 (35) ◽  
pp. 10059-10068 ◽  
Author(s):  
N. Ramanathan ◽  
K. Sundararajan ◽  
Bishnu Prasad Kar ◽  
K. S. Viswanathan
Keyword(s):  
Ab Initio ◽  
Matrix Isolation ◽  
Trimethyl Phosphite ◽  
Ab Initio Study
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