• Bulletin of the Korean Chemical Society
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• 제24권6호
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• pp.837-842
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• 2003

In ab initio molecular dynamics, whenever information about the potential energy surface is needed for integrating the equations of motion, it is computed “on the fly” using electronic structure calculations. For Born-Oppenheimer methods, the electronic structure calculations are converged, whereas in the extended Lagrangian approach the electronic structure is propagated along with the nuclei. Some recent advances for both approaches are discussed.

• Bulletin of the Korean Chemical Society
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• 제24권1호
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• pp.75-80
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• 2003

The structures and complexation energies of penta-O-alkylated 1b and penta-O-tert-butyl ester 1e of p-tert-butylcalix[5]arene and their simplified structures (2b and 2e) toward a series of alkyl ammonium guests have been calculated by a semi-empirical AM1 method. For AM1 calculations, complexation efficiencies of the simplified host 2e are very similar to the values of host 1e. The complexes of simplified host 2e with alkyl ammonium ions also have been optimized by ab initio HF/6-31G method. The calculated complexation efficiencies for 2e by ab initio method have been found to be bigger in magnitude than the values obtained by AM1 calculations for linear alkyl ammonium guests. Calculation results show that all of the calix[5]aryl derivatives investigated in this study have much better complexation ability toward ammonium cation without alkyl group compared with other alkyl ammonium guests. Ab initio calculations also well duplicate the molecular discriminating behaviors of calix[5]arene derivative 2e between butyl ammonium ions: $n-BuNH_3^+\;>\;iso-BuNH_3^+\;>\;sec-BuNH_3^+\;>\;tert-BuNH_3^+$.

• Bulletin of the Korean Chemical Society
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• 제26권4호
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• pp.679-681
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• 2005

• Bulletin of the Korean Chemical Society
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• 제22권10호
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• pp.1127-1130
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• 2001

• Bulletin of the Korean Chemical Society
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• 제19권10호
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• pp.1073-1079
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• 1998

The potential energy surface (PES) of the non-identical SN2 reactions, F- + CH3Cl → FCH3 + Cl and (H2O)F + CH3Cl → FCH3 + Cl-(H2O), were investigated with ab initio MO calculations. The ab initio minimum energy reaction path (MERP) of the F- + CH3Cl → FCH3 + Cl- was obtained and it was expressed with an intermediate variable t. The ab initio PES was obtained near around t. Analytical potential energy function (PEF) was determined as a function of the t in order to reproduce the ab initio PES. Based on Morse-type potential energy function, a Varying Repulsive Cores Model (VRCM) was proposed for the description of the bond forming and the bond breaking which occur simultaneously during the SN2 reaction. The MERP calculated with the PEF is well agreed with the ab initio MERP and PEF could reproduce the ab initio PES well. The potential parameters for the interactions between the gas phase molecules in the reactions and water were also obtained. ST2 type model was used for the water.

• Bulletin of the Korean Chemical Society
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• 제30권12호
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• pp.3039-3044
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• 2009

We report the first electric field dependence IR spectra of three cytosine tautomers solvated in helium nanodroplets. By using an electric field dependence on the three lowest energy tautomers of cytosine and ab initio calculations, we are able to measure the vibrational transition moment angles (VTMAs), specifically for the $NH_2$ symmetric stretch (SS) mode in this study, with more precision; thus we have reassigned the previous $NH_2$ (SS) VTMA of 74$^{\circ}$ for the C1 tautomer to 85$^{\circ}$, which the latter is in excellent agreement with the ab initio value. Nonplanarity of the three lowest energy tautomers of cytosine has been investigated by measuring the VTMA of each vibrational mode for the tautomers.

• 대한화학회지
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• 제57권1호
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• pp.63-72
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• 2013

Some vanadyl complexes were synthesized by treating a methanolic solution of the appropriate Schiff base ligand and one equivalent of $VO(SO_4)_2$ to yield [($VOL_2^{1-14}$)](L=Salicylaldehyde's derivatives, Schemes 1, 2). These oxovanadium (IV) complexes were characterized based on their FT-IR, UV-Vis spectroscopy and elemental analysis. The IR spectra suggest that coordination takes place through azomethine nitrogen and phenolate oxygen. In addition, the formation constants of the oxovanadium (IV) binary complexes were determined in methanolic medium. The ab initio calculations were also carried out to determine the structural and the geometrical properties of one of the complexes and its calculated vibrational frequencies were investigated.

• Bulletin of the Korean Chemical Society
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• 제27권12호
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• pp.2028-2036
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• 2006

The combined ab initio and vibrational predissociation (VP) spectroscopic studies on methylammonium-$(water)_4$ complex aimed at understanding the hydration behavior of an amphiphilic ion core are described. The ab initio calculations predicted eleven low-energy isomers forming cyclic, tripod, chain, and caged structures, and their relative stabilities, total hydration energies and thermodynamic functions at 298 K and 150 K. The excellent correlation between the observed VP spectra and ab initio spectra for bonded N-H, bonded O-H and free O-H stretches suggested co-existence of five cyclic isomers and two non-cyclic isomers in ion beam at 150 K, consistent with the trends of calculated Gibbs free energies.

• Journal of Photoscience
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• 제12권3호
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• pp.185-186
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• 2005

The electronic structure of photoskinsensitizing psoralens has been investigated by the ab initio calculations. The photocycloaddition reaction of 8-methoxypsoralen with thymine is studied as a model for the photosensitizing reaction of psoralen with DNA bases. The photocycloadduct was inferred to be a C4-cycloaddition product with the stereochemistry of Syn, H-H, Syn, H-T formed through [2+2] addition reaction between the 3,4-double bonds of 8-methoxypsoralen and 5,6-double bond of thymine base.

• Bulletin of the Korean Chemical Society
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• 제12권1호
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• pp.22-26
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• 1991

Potential energy surfaces for the proton transfer in a formamide dimer have been obtained by ab initio SCF calculations with STO-3G, 3-21G, and 4-31G basis sets and several features have been discussed. Energy minima for a formamide dimer and its tautomer are varied with basis sets. But the general features of the potential energy surfaces are similar among them.