Ab initio computations close to the one‐particle basis set limit on the weakly bound van der Waals complexes benzene–neon and benzene–argon

1994 ◽  
Vol 101 (11) ◽  
pp. 9747-9754 ◽  
Author(s):  
W. Klopper ◽  
H. P. Lüthi ◽  
Th. Brupbacher ◽  
A. Bauder
Keyword(s):  
Ab Initio ◽  
Van Der Waals ◽  
Van Der Waals Complexes ◽  
Basis Set ◽  
Weakly Bound ◽  
Ab Initio Computations ◽  
The One

Non-covalent interactions and their impact on the complexation thermodynamics of noble gases with methanol

2020 ◽  
Vol 22 (30) ◽  
pp. 17171-17180 ◽  
Author(s):  
Lúcio Renan Vieira ◽  
Sandro Francisco de Brito ◽  
Mateus Rodrigues Barbosa ◽  
Thiago Oliveira Lopes ◽  
Daniel Francisco Scalabrini Machado ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Noble Gases ◽  
Van Der Waals ◽  
Reliable Information ◽  
Van Der Waals Complexes ◽  
Non Covalent Interactions ◽  
Energy Surfaces ◽  
Covalent Interactions

Accurate ab initio calculations provide the reliable information needed to study the potential energy surfaces that control the non-covalent interactions (NCIs) responsible for the formation of weak van der Waals complexes.

The Structure of N-Acetylprolinamide in the Solid State and in the Gasphase. A Remarkable Lattice Effect as the Result of a Competition Between Inter-and Intramolecular Hydrogen Bonds of Different Strengths

1998 ◽  
Vol 53 (1-2) ◽  
pp. 61-66 ◽  
Author(s):  
Gerhard Raabe ◽  
Axel Sudeikat ◽  
Robert W. Woody
Keyword(s):  
Solid State ◽  
Ab Initio ◽  
Conformational Changes ◽  
Molecular Conformation ◽  
Carbonyl Oxygen ◽  
Basis Set ◽  
Am1 Method ◽  
Lattice Effect ◽  
The One ◽  
Intramolecular Hydrogen

Abstract In the solid state, the conformation of N-actetylprolinamide is stabilized by two intermolecular O···H bridges and one intramolecular N···H hydrogen bond. According to quantum chemical ab initio calculations with the 6-31+G* basis set at the one-determinant level, the intramolecular N ···H bond is not strong enough to maintain the solid-state molecular conformation the gas phase. The conformational changes predominantly consist in a rotation of the amide group about its C-C bond to the proline ring, resulting in a c/s-like conformation which is stabilized by a presumably stronger intramolecular O···H bond between one hydrogen atom of the NH2 group and the carbonyl oxygen of the acetyl subsituent bonded to the nitrogen atom of the five-membered ring. These confirmational changes cause a reduction of the molecular dipole moment by about 50%, indicating that the conformation in solution might be strongly solvent dependent. While both the MINDO/3 and the MNDO method in their standard parametrizations fail to reproduce the ab initio results, the lattice effect is reproduced at least qualitatively with the PM3 as well as with the AM1 method.

Ab initio study of Rg–N2 and Rg–C2 van der Waals complexes (Rg=He, Ne, Ar)

2003 ◽  
Vol 119 (2) ◽  
pp. 909-920 ◽  
Author(s):  
Ketan Patel ◽  
Peter R. Butler ◽  
Andrew M. Ellis ◽  
Martyn D. Wheeler
Keyword(s):  
Ab Initio ◽  
Van Der Waals ◽  
Van Der Waals Complexes ◽  
Ab Initio Study

Formation of van der Waals complexes between allene and HCl in cryosolutions. An IR and ab initio study

1999 ◽  
Vol 1 (2) ◽  
pp. 231-238 ◽  
Author(s):  
Gert P. Everaert ◽  
Wouter A. Herrebout ◽  
Benjamin J. van der Veken
Keyword(s):  
Ab Initio ◽  
Van Der Waals ◽  
Van Der Waals Complexes ◽  
Ab Initio Study
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