Theoretical study of optical activity of 1:1 hydrogen bond complexes of water with S-warfarin.
The molecular interaction between S-warfarin (SW) and a single water molecule was investigated using the B3LYP method at 6-311++G(d,p) basis set. The vibrational spectra of the optimized complexes have been investigated for stabilization checking. Quantum theories of atoms in molecules, natural bond orbitals, molecular electrostatic potentials and energy decomposition analysis methods have been applied to analyze the intermolecular interactions. The intermolecular charge transfer in the most stable complex is in the opposite direction from those in the other complexes. The optical spectra and the hyperpolarizabilities of SW-water hydrogen bond complexes have been computed.
Department of Physics, Lorestan University, Khorramabad, Iran.
Mehrdad
M
Dadsetani
Department of Physics, Lorestan University, Khorramabad, Iran.
Ahmad
A
Abdolmaleki
Department of Chemistry, Lorestan University, Khorramabad, Iran. Electronic address: zebardasti@yahoo.com.
Abedin
A
Zabardasti
D000925:Anticoagulants / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D011789:Quantum Theory; D055672:Static Electricity; D013816:Thermodynamics; D014859:Warfarin / Q000737:chemistry*; D014867:Water / Q000737:chemistry*
D000925:Anticoagulants; D014867:Water; D014859:Warfarin; D006859:Hydrogen
Hydrogen bond; Molecular electrostatic potential surface; Nonlinear optic (NLO); Optical activity; S-warfarin