Molecular clusters of π-systems: theoretical studies of structures, spectra, and origin of interaction energies

KS Kim, P Tarakeshwar, JY Lee - Chemical reviews, 2000 - ACS Publications
Much interest has been evinced on the properties of weakly bound van der Waals
complexes of π-systems because of their utility in diverse fields (Figure 1). 1-14 Theoretical …

Theoretical investigations of anion− π interactions: the role of anions and the nature of π systems

D Kim, P Tarakeshwar, KS Kim - The Journal of Physical …, 2004 - ACS Publications
The nature of the anion− π interaction has been investigated by carrying out high level ab
initio calculations of the complexes of halide (F-, Cl-, and Br-), linear organic (CN-, NC-), and …

Cation− π interactions: a theoretical investigation of the interaction of metallic and organic cations with alkenes, arenes, and heteroarenes

D Kim, S Hu, P Tarakeshwar, KS Kim… - The Journal of Physical …, 2003 - ACS Publications
The nature of the cation− π interaction has been examined by carrying out high level ab
initio calculations of both metallic (Li+, Na+, K+, and Ag+) and organic (NH4+, C (NH2) 3+ …

Physicochemical properties of hydrated complexes in the Earth's atmosphere

V Vaida, JE Headrick - The Journal of Physical Chemistry A, 2000 - ACS Publications
Theoretical and experimental studies have recently attempted to investigate the role of
molecular complexes in the Earth's atmosphere. The extent to which these weakly bound …

A theoretical investigation of the nature of the π-H interaction in ethene– benzene– and benzene–

P Tarakeshwar, HS Choi, SJ Lee, JY Lee… - The Journal of …, 1999 - pubs.aip.org
We have carried out a detailed investigation of the nature of the π-H interaction in the ethene–
H 2 O, benzene–H 2 O, and benzene–(H 2 O) 2 complexes using large basis sets (ranging …

C− H⊙⊙⊙ X Hydrogen Bonds of Acetylene, Ethylene, and Ethane with First-and Second-Row Hydrides

M Hartmann, SD Wetmore… - The Journal of Physical …, 2001 - ACS Publications
The structures and binding energies of a series of C− H⊙⊙⊙ X hydrogen-bonded
complexes involving acetylene, ethylene, and ethane as proton donors and the first-and …

On the structure of the water trimer. A matrix isolation study

A Engdahl, B Nelander - The Journal of chemical physics, 1987 - pubs.aip.org
The water dimer has been the subject of many investigations using matrix isolation
techniques, I-II molecular beam spectroscopy, 12-15 ab initio quantum mechanical …

Vibrational spectra of water complexes with H2, N2, and CO

J Sadlej, B Rowland, JP Devlin, V Buch - The Journal of chemical …, 1995 - pubs.aip.org
Ab initio calculations are carried out on the H2O... N2, H2O... H2, and H2O... CO complexes.
Infrared spectra of the complexes are investigated, with an emphasis on the effect of weak …

H− π Complexes of acetylene− ethylene: a matrix isolation and computational study

K Sundararajan, K Sankaran… - The Journal of …, 2002 - ACS Publications
Hydrogen-bonded H⊙⊙⊙ π complexes of C2H2 and C2H4 were studied both
computationally and experimentally. Computationally, C2H2-C2H4 clusters ranging from 1 …

Ab initio molecular dynamics study of aqueous solvation of ethanol and ethylene

TS Van Erp, EJ Meijer - The Journal of chemical physics, 2003 - pubs.aip.org
The structure and dynamics of aqueous solvation of ethanol and ethylene are studied by
density functional theory based Car–Parrinello molecular dynamics. We did not find an …