نتایج جستجو برای: Intermolecular hydrogen bonding
تعداد نتایج: 179083 فیلتر نتایج به سال:
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 ...
Poly(aryl ether amide) containing o-nitroanilide forms a physical gel in polar aprotic solvents by solvent-induced change of hydrogen bonding modes, in which hydrogen bonding acceptor solvent molecules break intramolecular hydrogen bonding of o-nitroanilide and induce intermolecular hydrogen bonding.
abstract the influence of cation?? and anion?? interactions on the strength and nature of n…h hydrogen bond has been investigated by quantum chemical calculations in s-triazine…3hf complex. ab initio calculations were performed at mp2/6-311++g(d,p) level of theory. the natural bond orbital (nbo) analysis and the bader’s quantum theory of atoms in molecules (aim) were also used to elucidate t...
We discovered that poly(vinylphenol) (PVPh) possesses an extremely low surface energy (15.7 mJ/m2) after a simple thermal treatment procedure, even lower than that of poly(tetrafluoroethylene) (22.0 mJ/m2) calculated on the basis of the two-liquid geometric method. Infrared analyses indicate that the intermolecular hydrogen bonding of PVPh decreases by converting the hydroxyl group into a free ...
Inter- and intra- molecular hydrogen bonding plays important role in determining molecular structure, physical and chemical properties, which may be easily ignored for molecules with a non-typical hydrogen bonding structure. We demonstrated in this paper that the hydrogen bonding is responsible for the different Raman spectra in solid and solution states of p-Nitrothiophenol (PNTP). The consist...
In this paper, NMR and QTAIM analysis for three substituted of T2SA complex was investigated in the gas and four solvents at DFT level. Intermolecular O–H…N hydrogen bonds between 1,2,4,5-Tetrazine and Sulphurous acids enhance the stability of complex.1,2,4,5-Tetrazine is a highly reactive diene for [4+2] inverse-Diels–Alder cycloaddition processes and an excellent precursor to attain the pyrid...
The title hydrated salt, C(21)H(17)N(2)O(3) (+)·Cl(-)·H(2)O, exhibits disorder in one of the furan rings. The major and minor components have a refined occupancy ratio of 0.844 (19):0.156 (19). The structure displays intermolecular hydrogen bonding involving the water molecule and the chloride anion. Close intermolecular C-H⋯Cl and C-H⋯(furan ring) inter-actions complete the hydrogen bonding.
this work is presented in five parts. in the first part preparation of the starting complex [pt(c^n)cl(dmso)], 1, in which c^n = n(1),c(2?)-chelated, deprotonated 2-phenylpyridine, and dmso = dimethylsulfoxide, and its reaction with 1 equiv of the biphosphine ligands bis(diphenylphosphino)amine, dppa, or bis(diphenylphosphino)methane, dppm, to give the complex [pt(c^n)cl(dppa)], 2, or [pt(c^n)c...
Terahertz time-domain spectroscopy (THz-TDS) is used to study the intra- and intermolecular vibrational modes of aromatic carboxylic acids, for example, o-phthalic acid, benzoic acid, and salicylic acid, which form either intra- or intermolecular hydrogen bond(s) in different ways. Incorporating the target molecules in nano-sized spaces in mesoporous silicate (SBA-16) is found to be effective f...
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