Intermolecular hydrogen bonding in the binary mixture [(C2H5)2CO+CH3OH] probed by polarized Raman measurements and DFT calculations

2011 ◽  
Vol 56 (1) ◽  
pp. 34-41 ◽  
Author(s):  
Dheeraj K. Singh ◽  
Sunil K. Srivastava ◽  
Prachi Raghuvansh ◽  
Ranjan K. Singh ◽  
B.P. Asthana
Keyword(s):  
Hydrogen Bonding ◽  
Binary Mixture ◽  
Dft Calculations ◽  
Intermolecular Hydrogen Bonding ◽  
Polarized Raman

scholarly journals OH Group Effect in the Stator of β-Diketones Arylhydrazone Rotary Switches

Chemistry ◽  
2020 ◽  
Vol 2 (2) ◽  
pp. 374-389 ◽  
Author(s):  
Silvia Hristova ◽  
Fadhil S. Kamounah ◽  
Aurelien Crochet ◽  
Nikolay Vassilev ◽  
Katharina M. Fromm ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Dft Calculations ◽  
Theoretical Calculation ◽  
Molecular Spectroscopy ◽  
Ortho Position ◽  
Intermolecular Hydrogen Bonding ◽  
Group Effect ◽  
Oh Groups ◽  
X Ray ◽  
E And Z Isomers

The properties of several hydrazon-diketone rotary switches with OH groups in the stators (2-(2-(2-hydroxy-4-nitrophenyl)hydrazono)-1-phenylbutane-1,3-dione, 2-(2-(2-hydroxyphenyl)hydrazono)-1-phenylbutane-1,3-dione and 2-(2-(4-hydroxyphenyl)hydrazono)-1-phenylbutane-1,3-dione) were investigated by molecular spectroscopy (UV-Vis and NMR), DFT calculations (M06-2X/TZVP) and X-ray analysis. The results show that, when the OH group is in ortho position, the E’ and Z’ isomers are preferred in DMSO as a result of a stabilizing intermolecular hydrogen bonding with the solvent. The availability, in addition, of a nitro group in para position increases the possibility of deprotonation of the OH group in the absence of water. All studied compounds showed a tendency towards formation of associates. The structure of the aggregates was revealed by theoretical calculation and confirmed by X-ray analysis.

Hydrogen bonding in different pyrimidine-methanol clusters probed by polarized Raman spectroscopy and DFT calculations

2011 ◽  
Vol 42 (4) ◽  
pp. 667-675 ◽  
Author(s):  
Dheeraj K. Singh ◽  
Shivangi Mishra ◽  
Animesh K. Ojha ◽  
Sunil K. Srivastava ◽  
S. Schlücker ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Hydrogen Bonding ◽  
Dft Calculations ◽  
Polarized Raman Spectroscopy ◽  
Polarized Raman

Improper hydrogen bonding and motional narrowing in binary mixtures of 2- and 3-bromopyridine in methanol probed by polarized Raman study and DFT calculations

2007 ◽  
Vol 38 (12) ◽  
pp. 1656-1664 ◽  
Author(s):  
Animesh K. Ojha ◽  
Sunil K. Srivastava ◽  
S. Schlücker ◽  
W. Kiefer ◽  
B. P. Asthana ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Dft Calculations ◽  
Binary Mixtures ◽  
Raman Study ◽  
Polarized Raman ◽  
Motional Narrowing

scholarly journals The Balance between Hydrogen Bonds, Halogen Bonds, and Chalcogen Bonds in the Crystal Structures of a Series of 1,3,4-Chalcogenadiazoles

Molecules ◽  
2021 ◽  
Vol 26 (14) ◽  
pp. 4125
Author(s):  
Viraj De Silva ◽  
Boris B. Averkiev ◽  
Abhijeet S. Sinha ◽  
Christer B. Aakeröy
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Dft Calculations ◽  
Crystal Structures ◽  
Intermolecular Interactions ◽  
Electrostatic Potential ◽  
Intermolecular Forces ◽  
Intermolecular Hydrogen Bonding ◽  
Halogen Bonds ◽  
Target Molecules

In order to explore how specific atom-to-atom replacements change the electrostatic potentials on 1,3,4-chalcogenadiazole derivatives, and to deliberately alter the balance between intermolecular interactions, four target molecules were synthesized and characterized. DFT calculations indicated that the atom-to-atom substitution of Br with I, and S with Se enhanced the σ-hole potentials, thus increasing the structure directing ability of halogen bonds and chalcogen bonds as compared to intermolecular hydrogen bonding. The delicate balance between these intermolecular forces was further underlined by the formation of two polymorphs of 5-(4-iodophenyl)-1,3,4-thiadiazol-2-amine; Form I displayed all three interactions while Form II only showed hydrogen and chalcogen bonding. The results emphasize that the deliberate alterations of the electrostatic potential on polarizable atoms can cause specific and deliberate changes to the main synthons and subsequent assemblies in the structures of this family of compounds.

scholarly journals Exploring the Structural Chemistry of Pyrophosphoramides: N,N′,N″,N‴-Tetraisopropylpyrophosphoramide

Chemistry ◽  
2021 ◽  
Vol 3 (1) ◽  
pp. 149-163
Author(s):  
Duncan Micallef ◽  
Liana Vella-Zarb ◽  
Ulrich Baisch
Keyword(s):  
Crystal Structure ◽  
Mass Spectrometry ◽  
Nuclear Magnetic Resonance ◽  
Hydrogen Bonding ◽  
Nmr Spectroscopy ◽  
Ir Spectroscopy ◽  
Room Temperature ◽  
Intermolecular Hydrogen Bonding ◽  
X Ray Diffraction ◽  
X Ray

N,N′,N″,N‴-Tetraisopropylpyrophosphoramide 1 is a pyrophosphoramide with documented butyrylcholinesterase inhibition, a property shared with the more widely studied octamethylphosphoramide (Schradan). Unlike Schradan, 1 is a solid at room temperature making it one of a few known pyrophosphoramide solids. The crystal structure of 1 was determined by single-crystal X-ray diffraction and compared with that of other previously described solid pyrophosphoramides. The pyrophosphoramide discussed in this study was synthesised by reacting iso-propyl amine with pyrophosphoryl tetrachloride under anhydrous conditions. A unique supramolecular motif was observed when compared with previously published pyrophosphoramide structures having two different intermolecular hydrogen bonding synthons. Furthermore, the potential of a wider variety of supramolecular structures in which similar pyrophosphoramides can crystallise was recognised. Proton (1H) and Phosphorus 31 (31P) Nuclear Magnetic Resonance (NMR) spectroscopy, infrared (IR) spectroscopy, mass spectrometry (MS) were carried out to complete the analysis of the compound.

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