000			01974nam a22002537a 4500
003			ZW-GwMSU
005			20250319114651.0
008			250319b |||||||| |||| 00| 0 eng d
022			_a09743626
040			_aMSU _bEnglish _cMSU _erda
050	0	0	_aQD31 JOU
100	1		_aKaur, Damanjit _eauthor
245	1	0	_aTheoretical characterization of hydrogen bonding interactions between RCHO (R = H, CN, CF3, OCH3, NH2) and HOR′(R′ = H, Cl, CH3, NH2, C(O)H, C6H5) / _ccreated by Damanjit Kaur and Rajinder Kaur
264	1		_aBangalore : _bSprinter, _c2015.
336			_2rdacontent _atext _btxt
337			_2rdamedia _aunmediated _bn
338			_2rdacarrier _avolume _bnc
440			_aJournal of chemical sciences _vVolume 127, number 7,
520	3		_aIn this work, density functional theory and ab initio molecular orbital calculations were used to investigate the hydrogen bonded complexes of type RCHO ⋯HOR′ (R = H, CN, CF 3, OCH 3, NH 2, R′ H, Cl, CH 3, NH 2, C(O)H, C 6H 5) employing 6-31 ++g** and cc-pVTZ basis sets. Thus, the present work considers how the substituents at both the hydrogen bond donor and acceptor affect the hydrogen bond strength. From the analysis, it is reflected that presence of –OCH 3 and –NH 2 substituents at RCHO greatly strengthen the stabilization energies, while –CN and –CF 3 decrease the same with respect to HCHO as hydrogen bond acceptor. The highest stabilization results in case of (H 2N)CHO as hydrogen bond acceptor. The variation of the substituents at –OH functional group also influences the strength of hydrogen bond; nearly all the substituents increase the stabilization energy relative to HOH. The analysis of geometrical parameters; proton affinities, charge transfer, electron delocalization studies have been carried out.
650			_aHydrogen bond _vCarbonyl _xSubstituent effect
700	1		_aKaur, Rajinder _eco author
856			_uhttps://doi.org/10.1007/s12039-015-0885-z
942			_2lcc _cJA
999			_c169390 _d169390