نتایج جستجو برای: natural bond orbital

تعداد نتایج: 586710  

Journal: :physical chemistry research 0
mohammad izadyar ferdowsi university of mashhad mohammad khavani ferdowsi university of mashhad

in this article, theoretical studies on the selective complexation of the halide ions (f¯, cl¯ and br¯) and ion pairs (na+f¯, na+cl¯ and na+br¯) with the cyclic nano-hexapeptide (cp) composed of l-proline have been performed in the gas phase. in order to calculate the dispersion interaction energies of the cp and ions, dft-d3 calculations at the m05-2x-d3/6-31g(d) level was employed. based on t...

Journal: :research in pharmaceutical sciences 0

accurate quantum chemical computations based on density functional theory (dft) were performed on the series of 2-(4-(naphthalen-2-yl)-1,2,3-thiadiazol-5-ylthio)-n-acetamide (tta) derivatives. the local reactivity of the acetamide derivatives as anti-hiv drugs were studied in terms of fukui functions in the framework of dft. the results based on the basis set superposition error (bsse) correcti...

Journal: :physical chemistry research 2015
fatemeh ravari azadeh khanmohammadi

we present detailed theoretical studies of the h-bonded complexes formed from interaction between 5-fluorouracil and various six-membered cyclic nitrosamine compounds. in this study, an investigation on intermolecular interactions in x-nu (x = ch2, sih2,bh, alh, nh, ph, o and s) complexes is carried out using density functional theory. the calculations are conducted on b3lyp/6-311++‏‏g** level ...

In this paper, ab initio calculations were performed on the ternary complex formed by HB(CO)2, XCN (X = Cl, Br) and YF (Y = Li, H, Cl). In these complexes boron act as a non-classical electron donor to form a unconventional halogen bond. The cooperative effect between the B•••X halogen bond and lithium/hydrogen/halogen bond was investigated. The calculated results show that the B•••X and N•••Y ...

2012
Tânia A O Fonseca Matheus P Freitas Rodrigo A Cormanich Teodorico C Ramalho Cláudio F Tormena Roberto Rittner

The conformational isomerism and stereoelectronic interactions present in 2'-haloflavonols were computationally analyzed. On the basis of the quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analysis, the conformer stabilities of 2'-haloflavonols were found to be dictated mainly by a C=O···H-O intramolecular hydrogen bond, but an unusual C-F···H-O hydrogen-bond and in...

Journal: :Chemical communications 2010
Eunhee Jo Young Ho Jhon Sang Beom Choi Jae-Goo Shim Jun-Han Kim Ji Hyun Lee In-Young Lee Kyung-Ryong Jang Jaheon Kim

A crystal structure of a carbamate of 2-amino-2-methyl-1-propanol (AMP-carbamate) has been elucidated and its structural and electronic properties investigated by density functional theory calculations and natural bond orbital analyses.

Journal: :quarterly journal of applied chemical research 2012
r. ghiasi e. ebrahimi mokaram

رضایی صامتی, مهدی, مرادی, فاطمه,

The aims of this project are to investigate the effects of Isoniazid drug adsorption on the geometrical and electrical structure of pristine and Ni-doped Gallium nitride nanotube (GaNNTs). For this purpose, 24  different configuration models are considered  for adsorbing Isoniazid on the surface of nanotube and then all considered structures are optimized by using density function theory (DFT) ...

DFT-GGA method of Perdew-Burke-Ernzerhof (PBE) is used with aug-cc-PVTZ, 6-311++G**, and Def2-TZVP large basis sets to study the hydrogen bond interactions between oxygen lone pair as a donor electron with hydrogen atom connected to the aniline’s nitrogen as an electron acceptor (H2O···HNH-Ph), and nitrogen lone pair with hydrogen of water molecule (Ph-H2N···HOH...

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