Multicoefficient Extrapolated Density Functional Theory Studies of π···π Interactions:  The Benzene Dimer

2005 ◽  
Vol 109 (19) ◽  
pp. 4209-4212 ◽  
Author(s):  
Yan Zhao ◽  
Donald G. Truhlar
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Π Interactions ◽  
Benzene Dimer

π–π INTERACTION IN BENZENE DIMER STUDIED USING DENSITY FUNCTIONAL THEORY AUGMENTED WITH AN EMPIRICAL DISPERSION TERM

2010 ◽  
Vol 09 (supp01) ◽  
pp. 109-123 ◽  
Author(s):  
CHAO FENG ◽  
CHENSHENG LIN ◽  
XIAOHONG ZHANG ◽  
RUIQIN ZHANG
Keyword(s):  
Density Functional Theory ◽  
Long Range ◽  
Density Functional ◽  
Theoretical Method ◽  
Binding Energies ◽  
Basis Sets ◽  
Functional Theory ◽  
Π Interactions ◽  
Benzene Dimer ◽  
Dispersion Term

The π–π interactions in various configurations of benzene dimers were studied using a density functional theoretical method augmented with an empirical dispersion term (acronym DFT-D) which is capable of describing long-range dispersive interaction. Compared with the previous CCSD(T) calculations, our approach using PBE functional and polarized triple-ζ quality basis sets provides reasonably accurate binding energies and equilibrium intermolecular geometries of the considered benzene dimer configurations, although the calculations are not counterpoisely corrected. It is expected that our approach can be utilized to evaluate the π–π interactions in large complex systems.

Benzene Dimer: High-Level Wave Function and Density Functional Theory Calculations

2008 ◽  
Vol 4 (11) ◽  
pp. 1829-1834 ◽  
Author(s):  
M. Pitoňák ◽  
P. Neogrády ◽  
J. R̆ezáč ◽  
P. Jurečka ◽  
M. Urban ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Wave Function ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Benzene Dimer ◽  
High Level

scholarly journals Predicting CH/π Interactions with Nonlocal Density Functional Theory

ChemPhysChem ◽  
2008 ◽  
Vol 9 (9) ◽  
pp. 1216-1216
Author(s):  
Joe Hooper ◽  
Valentino R. Cooper ◽  
Timo Thonhauser ◽  
Nichols A. Romero ◽  
Frank Zerilli ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Π Interactions

Can the solvent enhance the rate of chemical reactions through C–H/π interactions? insights from theory

2019 ◽  
Vol 21 (27) ◽  
pp. 14821-14831 ◽  
Author(s):  
Shailja Jain ◽  
Kumar Vanka
Keyword(s):  
Density Functional Theory ◽  
Chemical Reactions ◽  
Density Functional ◽  
Computational Study ◽  
Functional Theory ◽  
Π Interactions ◽  
Solvent Molecules

The current computational study with density functional theory (DFT) shows that the explicit presence of C–H/π and π–π interacting solvent molecules is seen to enhance the rate of chemical reactions.

Simulation Investigation of Bis(pentaphospholyl) Metallocenes of Fe, Ru, and Os

2013 ◽  
Vol 763 ◽  
pp. 139-142
Author(s):  
Liang Fa Gong ◽  
Qi Qun Cao ◽  
Jia Wen ◽  
Hua Rong ◽  
Ming Lan Ge
Keyword(s):  
Density Functional Theory ◽  
Transition State ◽  
Density Functional ◽  
Global Minimum ◽  
Rotational Transition ◽  
Metal Ring ◽  
Electron Densities ◽  
Functional Theory ◽  
Metal Centers ◽  
Π Interactions

The structures, stabilities, and bonding features of neutral M(η5-P5)2 (M = Fe, Ru, and Os) and cationic M(η5-P5)+ have been investigated using density functional theory (DFT) (hybrid B3LYP and pure BP86 methods). The eclipsed (D5h) structure has been predicted to be the global minimum for this triad bis(pentaphospholyl) metallocenes, and the staggered (D5d) structure to be the rotational transition state. The distances between the metal and cyclo-P5 center in bis(pentaphospholyl) metallocenes are longer than in the corresponding M(η5-P5)+ by 0.28-0.38 Å. The M(η5-P5)+ complexes may be tighter binding with the shorter metal-ring distances, the possible reason is that there being stronger metal-ring π interactions in M(η5-P5)+ than in M(η5-P5)2, even though latter satisfies the 18-electron rule. The electron densities are found to accumulate at the metal centers, this novel situation may have an impact on the mechanism of some potential catalysis reactions.

Predicting CH/π Interactions with Nonlocal Density Functional Theory

ChemPhysChem ◽  
2008 ◽  
Vol 9 (6) ◽  
pp. 891-895 ◽  
Author(s):  
Joe Hooper ◽  
Valentino R. Cooper ◽  
Timo Thonhauser ◽  
Nichols A. Romero ◽  
Frank Zerilli ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Π Interactions

Hydrogen bonding in two benzene-1,2-diaminium pyridine-2-carboxylate salts and a cocrystal of benzene-1,2-diamine and benzoic acid

2019 ◽  
Vol 75 (3) ◽  
pp. 329-335 ◽  
Author(s):  
Kyle A. Powers ◽  
David K. Geiger
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Benzoic Acid ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Salt Formation ◽  
Functional Theory ◽  
Π Interactions ◽  
Fingerprint Plot

The isostructural salts benzene-1,2-diaminium bis(pyridine-2-carboxylate), 0.5C6H10N2 2+·C6H4NO2 −, (1), and 4,5-dimethylbenzene-1,2-diaminium bis(pyridine-2-carboxylate), 0.5C8H14N2 2+·C6H4NO2 −, (2), and the 1:2 benzene-1,2-diamine–benzoic acid cocrystal, 0.5C6H8N2·C7H6O2, (3), are reported. All of the compounds exhibit extensive N—H...O hydrogen bonding that results in interconnected rings. O—H...N hydrogen bonding is observed in (3). Additional π–π and C—H...π interactions are found in each compound. Hirshfeld and fingerprint plot analyses reveal the primary intermolecular interactions and density functional theory was used to calculate their strengths. Salt formation by (1) and (2), and cocrystallization by (3) are rationalized by examining pK a differences. The R 2 2(9) hydrogen-bonding motif is common to each of these structures.

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