Improving ab initio infrared spectra of glucose–water complexes by considering explicit intermolecular hydrogen bonds

2003 ◽  
Vol 119 (19) ◽  
pp. 10133-10137 ◽  
Author(s):  
Teppei Suzuki ◽  
Takayuki Sota
Keyword(s):  
Hydrogen Bonds ◽  
Ab Initio ◽  
Infrared Spectra ◽  
Intermolecular Hydrogen Bonds ◽  
Glucose Water

scholarly journals Stoichiometric analysis of competing intermolecular hydrogen bonds using infrared spectroscopy

RSC Advances ◽  
2018 ◽  
Vol 8 (42) ◽  
pp. 23481-23488 ◽  
Author(s):  
Ian Seungwan Ryu ◽  
Xiaohui Liu ◽  
Ying Jin ◽  
Jirun Sun ◽  
Young Jong Lee
Keyword(s):  
Infrared Spectroscopy ◽  
Hydrogen Bonds ◽  
Intermolecular Interactions ◽  
Infrared Spectra ◽  
Quantitative Information ◽  
Intermolecular Hydrogen Bonds ◽  
Stoichiometric Analysis

Stoichiometric analysis of infrared spectra from UDMA and TEG-DVBE mixtures provides quantitative information on competing hydrogen bonds and intermolecular interactions in equilibrium.

scholarly journals C–H⋯F Hydrogen Bond and Integral Intensities of Vinyl C–H Vibtations in Push-Pull β-Dimethylaminotrifluoromethyl Ketone and Its Deuterated Analog

2013 ◽  
Vol 2013 ◽  
pp. 1-13 ◽  
Author(s):  
Sergei Vdovenko ◽  
Igor Gerus ◽  
Elena Fedorenko ◽  
Valery Kukhar
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Dft Calculations ◽  
Intramolecular Hydrogen Bond ◽  
Infrared Spectra ◽  
Intermolecular Hydrogen Bond ◽  
Intermolecular Hydrogen Bonds ◽  
Accurate Analysis ◽  
Deuterated Analog ◽  
Intramolecular Hydrogen

The accurate analysis of infrared spectra (both wavenumbers and intensities) of (E)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one (DMTBN) and (E)-4-(hexadeutero-dimethylamino)-1,1,1-trifluorobut-3-en-2-one (d6-DMTBN) revealed that besides intramolecular hydrogen bond in the (EE) conformer, these enaminoketones form cyclic dimers between the (EZ) and (EE) conformers due to intermolecular hydrogen bonds, namely, O=C and . Evaluation of constant and enthalpy of formation of these H-bonds revealed that O=C bond has greater and more negative than bond (cf. 214.4 M−1, −21.7 kJ M−1dm3, and 16.4 M−1, −6.7 kJ M−1dm3, resp.). Consequently, stronger H-bond ⋯O=C is formed in the first place, whereas weaker H-bond is formed afterward. Moreover, formation of intermolecular hydrogen bond has influence on C–F vibrations, but analysis of this influence must take into account the fact that these vibrations in some cases are coupled with . True enthalpy of the equilibrium (EZ)⇌(EE) is positive (25.3 kJ M−1dm3), thus confirming results of DFT calculations, according to which the (EZ) conformer is more stable than the (EE) one.

A Crystallographic Study of Bis[S-benzyl-5-bromo-2-oxoindolin-3-ylidenemethanehydrazonthioate] Disulfide Solvated with Dimethylsulfoxide

2012 ◽  
Vol 9 (2) ◽  
pp. 87
Author(s):  
Mohd Abdul Fatah Abdul Manan ◽  
M. Ibrahim M. Tahir ◽  
Karen A. Crouse ◽  
Fiona N.-F. How ◽  
David J. Watkin
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Solvent Molecule ◽  
Site Occupancy ◽  
Unit Cell Parameters ◽  
Intermolecular Hydrogen Bonds ◽  
Triclinic Space Group ◽  
Cell Parameters ◽  
Crystallographic Study ◽  
Thiol Form

The crystal structure of the title compound has been determined. The compound crystallized in the triclinic space group P -1, Z = 2, V = 1839 .42( 18) A3 and unit cell parameters a= 11. 0460( 6) A, b = 13 .3180(7) A, c=13. 7321 (8) A, a = 80.659(3 )0, b = 69 .800(3 )0 and g = 77 .007 (2)0 with one disordered dimethylsulfoxide solvent molecule with the sulfur and oxygen atoms are distributed over two sites; S101/S102 [site occupancy factors: 0.6035/0.3965] and 0130/0131 [site occupancy factor 0.3965/0.6035]. The C22-S2 l and C 19-S20 bond distances of 1. 779(7) A and 1. 788(8) A indicate that both of the molecules are connected by the disulfide bond [S20-S21 2.055(2) A] in its thiol form. The crystal structure reveals that both of the 5-bromoisatin moieties are trans with respect to the [S21-S20 and CI 9-Nl 8] and [S20-S21 and C22-N23] bonds whereas the benzyl group from the dithiocarbazate are in the cis configuration with respect to [S21-S20 and C19-S44] and [S20-S21 and C22-S36] bonds. The crystal structure is further stabilized by intermolecular hydrogen bonds of N9-H35···O16 formed between the two molecules and N28-H281 ···O130, N28-H281 ···O131 and C4 l-H4 l l ···O 131 with the solvent molecule.

scholarly journals Organotin(IV) selenate derivatives – Crystal structure of [{(Ph3Sn)2SeO4} ⋅ CH3OH] n

2021 ◽  
Vol 44 (1) ◽  
pp. 213-217
Author(s):  
Waly Diallo ◽  
Hélène Cattey ◽  
Laurent Plasseraud
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Hydrogen Bonds ◽  
Point Of View ◽  
Intermolecular Hydrogen Bonds

Abstract Crystallization of [(Ph3Sn)2SeO4] ⋅ 1.5H2O in methanol leads to the formation of [{(Ph3Sn)2SeO4} ⋅ CH3OH] n (1) which constitutes a new specimen of organotin(IV) selenate derivatives. In the solid state, complex 1 is arranged in polymeric zig-zag chains, composed of alternating Ph3Sn and SeO4 groups. In addition, pendant Ph3Sn ⋅ CH3OH moieties are branched along chains according to a syndiotactic organization and via Sn-O-Se connections. From a supramolecular point of view, intermolecular hydrogen bonds established between the selenate groups (uncoordinated oxygen) and the hydroxyl functions (CH3OH) of the pendant groups link the chains together.

scholarly journals Two enantiomeric perovskite ferroelectrics with a high Tc raised by inserting intermolecular hydrogen bonds

APL Materials ◽  
2021 ◽  
Vol 9 (3) ◽  
pp. 031102
Author(s):  
Hui Ye ◽  
Wang-Hua Hu ◽  
Wei-Jian Xu ◽  
Ying Zeng ◽  
Xiao-Xian Chen ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Intermolecular Hydrogen Bonds ◽  
High Tc
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