Sulfonamide Molecular Crystals: Structure, Sublimation Thermodynamic Characteristics, Molecular Packing, Hydrogen Bonds Networks

2013 ◽  
Vol 13 (9) ◽  
pp. 4002-4016 ◽  
Author(s):  
German L. Perlovich ◽  
Alex M. Ryzhakov ◽  
Valery V. Tkachev ◽  
Lars Kr. Hansen ◽  
Oleg A. Raevsky
Keyword(s):  
Hydrogen Bonds ◽  
Molecular Crystals ◽  
Thermodynamic Characteristics ◽  
Molecular Packing

Adamantane derivatives of sulfonamide molecular crystals: structure, sublimation thermodynamic characteristics, molecular packing, and hydrogen bond networks

CrystEngComm ◽  
2015 ◽  
Vol 17 (4) ◽  
pp. 753-763 ◽  
Author(s):  
German L. Perlovich ◽  
Alex M. Ryzhakov ◽  
Valery V. Tkachev ◽  
Alexey N. Proshin
Keyword(s):  
Hydrogen Bond ◽  
Crystal Structures ◽  
Molecular Crystals ◽  
Thermodynamic Characteristics ◽  
Molecular Packing ◽  
Adamantane Derivatives ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrogen Bond Networks ◽  
Derivatives Of

The crystal structures of six adamantane derivatives of sulfonamides have been determined by X-ray diffraction and their sublimation and fusion processes have been studied.

Molecular dynamics models and thermodynamic characteristics of hydrogen bonds in 1,2-ethanediol

2017 ◽  
Vol 91 (6) ◽  
pp. 1056-1063 ◽  
Author(s):  
T. M. Usacheva ◽  
V. I. Zhuravlev ◽  
N. V. Lifanova ◽  
V. K. Matveev
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonds ◽  
Thermodynamic Characteristics ◽  
Dynamics Models

[N,N′-Bis(3-aminopropyl)ethylenediamine]disaccharinatozinc(II) monohydrate

2007 ◽  
Vol 63 (11) ◽  
pp. m2710-m2711
Author(s):  
Hümeyra Paşaoğlu ◽  
Gökhan Kaştaş ◽  
Okan Z. Yeşilel ◽  
Onur Şahin ◽  
Orhan Büyükgüngör
Keyword(s):  
Hydrogen Bonds ◽  
Equatorial Plane ◽  
Molecular Packing ◽  
Title Complex ◽  
Water Molecules ◽  
Zinc Cation

In the title complex, [Zn(C7H4NO3S)2(C8H22N4)]·H2O or [Zn(sac)2(paen)]·H2O [sac = saccharinate and paen = N,N′-bis(3-aminopropyl)ethylenediamine], the zinc cation is octahedrally coordinated. The equatorial plane of the octahedron is formed by N atoms of the paen ligand, whereas the axial positions are occupied by the carbonyl O atoms of the two sac ligands. One of the sulfonyl groups of the sac ligands shows disorder and was modelled with two different orientations and site occupancies of 0:38 (1):0.62 (1). The molecular packing is stabilized by intermolecular O—H...O and N—H...O hydrogen bonds between water molecules and neighbouring [Zn(sac)2(paen)] molecules, which form chains running parallel to [010]. The crystal used was an inversion twin.

New organotin(IV)-phosphoramidate complexes: Breaking of the PO⋯HN hydrogen bonds and its influence on the molecular packing

2012 ◽  
Vol 1014 ◽  
pp. 38-46 ◽  
Author(s):  
Alejandro J. Metta-Magaña ◽  
Mehrdad Pourayoubi ◽  
Keith H. Pannell ◽  
Mahnaz Rostami Chaijan ◽  
Hossein Eshtiagh-Hosseini
Keyword(s):  
Hydrogen Bonds ◽  
Molecular Packing

Associations of squaric acid and its anions as multiform building blocks of hydrogen-bonded molecular crystals

2001 ◽  
Vol 57 (6) ◽  
pp. 859-865 ◽  
Author(s):  
Gastone Gilli ◽  
Valerio Bertolasi ◽  
Paola Gilli ◽  
Valeria Ferretti
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Engineering ◽  
Negative Charge ◽  
Three Dimensional ◽  
Molecular Crystals ◽  
Building Blocks ◽  
Squaric Acid ◽  
Orthosilicic Acid ◽  
Molecular Plane ◽  
Dimensional Crystal

Squaric acid, H2C4O4 (H2SQ), is a completely flat diprotic acid that can crystallize as such, as well as in three different anionic forms, i.e. H2SQ·HSQ−, HSQ− and SQ2−. Its interest for crystal engineering studies arises from three notable factors: (i) its ability of donating and accepting hydrogen bonds strictly confined to the molecular plane; (ii) the remarkable strength of the O—H...O bonds it may form with itself which are either of resonance-assisted (RAHB) or negative-charge-assisted [(−)CAHB] types; (iii) the ease with which it may donate a proton to an aromatic base which, in turn, back-links to the anion by strong low-barrier N—H+...O1/2− charge-assisted hydrogen bonds. Analysis of all the structures so far known shows that, while H2SQ can only crystallize in an extended RAHB-linked planar arrangement and SQ2− tends to behave much as a monomeric dianion, the monoanion HSQ− displays a number of different supramolecular patterns that are classifiable as β-chains, α-chains, α-dimers and α-tetramers. Partial protonation of these motifs leads to H2SQ·HSQ− anions whose supramolecular patterns include ribbons of dimerized β-chains and chains of emiprotonated α-dimers. The topological similarities between the three-dimensional crystal chemistry of orthosilicic acid, H4SiO4, and the two-dimensional one of squaric acid, H2C4O4, are finally stressed.

A new high-pressure benzocaine polymorph — towards understanding the molecular aggregation in crystals of an important active pharmaceutical ingredient (API)

2020 ◽  
Vol 76 (1) ◽  
pp. 56-64 ◽  
Author(s):  
Ewa Patyk-Kaźmierczak ◽  
Michał Kaźmierczak
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Ambient Pressure ◽  
Active Pharmaceutical Ingredient ◽  
Molecular Packing ◽  
Molecular Aggregation ◽  
Pressure Release ◽  
Hydrogen Bonding Pattern

Benzocaine (BZC), an efficient and highly permeable anaesthetic and an active pharmaceutical ingredient of many commercially available drugs, was studied under high pressure up to 0.78 GPa. As a result, new BZC polymorph (IV) was discovered. The crystallization of polymorph (IV) can be initiated by heating crystals of polymorph (I) at a pressure of at least 0.45 GPa or by their compression to 0.60 GPa. However, no phase transition from polymorph (I) to (IV) was observed. Although polymorph (IV) exhibits the same main aggregation motif as in previously reported BZC polymorphs (I)–(III), i.e. a hydrogen-bonded ribbon, its molecular packing and hydrogen-bonding pattern differ considerably. The N—H...N hydrogen bonds joining parallel BZC ribbons in crystals at ambient pressure are eliminated in polymorph (IV), and BZC ribbons become positioned at an angle of about 80°. Unfortunately, crystals of polymorph (IV) were not preserved on pressure release, and depending on the decompression protocol they transformed into polymorph (II) or (I).

Theoretical Modeling of the N-H and N-D Stretching Bands of Hydrogen-Bonded 1-Methylthymine Crystal and Its Deuterated Form

2006 ◽  
Vol 2 (4) ◽  
pp. 205-219
Author(s):  
Marek Boczar ◽  
Łukasz Boda ◽  
Marek J. Wójcik
Keyword(s):  
Hydrogen Bonds ◽  
High Frequency ◽  
Molecular Crystals ◽  
Low Frequency ◽  
Unit Cell ◽  
Fermi Resonance ◽  
Bending Vibrations ◽  
Theoretical Simulation ◽  
Stretching Vibrations ◽  
Centrosymmetric Dimers

Theoretical model for vibrational interactions in the hydrogen bonds in molecular crystals with four molecules forming two centrosymmetric dimers in the unit cell is presented. The model takes into account anharmonic-type couplings between the high-frequency N-H(D) and the low-frequency N•••O stretching vibrations in each hydrogen bond, resonance interactions (Davydov coupling) between equivalent hydrogen bonds in each dimer, resonance interdimer interactions within an unit cell and Fermi resonance between the N-H(D) stretching fundamental and the first overtone of the N-H(D) in-plane bending vibrations. The vibrational Hamiltonian, selection rules, and expressions for the integral properties of an absorption spectrum are derived. The model is used for theoretical simulation of the νs stretching bands of 1-methylthymine and its ND derivative at 300 K. The effect of deuteration is successfully reproduced by our model.

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