Search results for "bond"
showing 10 items of 3527 documents
Evidence of Weak Halogen Bonding: New Insights on Itraconazole and its Succinic Acid Cocrystal
2012
Exact knowledge of the crystal structure of drugs and lead compounds plays a significant role in the fields of crystal engineering, docking, computational modeling (drug–receptor interactions), and rational design of potent drugs in pharmaceutical chemistry. The succinic acid cocrystal of the systemic antifungal drug, itraconazole, reported by Remenar et al. (J. Am. Chem. Soc.2003, 125, 8456–8457) (CSD: IKEQEU), represents one of the classical examples displaying a molecular fitting mechanism in the solid state. In this work, we disclose the X-ray single-crystal structure of the cis-itraconazole–succinic acid (2:1) cocrystal and found that it differs slightly from the previously reported st…
Turning Heads on the Dance Floor: Synchrony and Social Interaction Using a Silent Disco Paradigm
2023
Music and dance appear to have a social bonding effect, which some have theorized is part of their ultimate evolutionary function. Prior research has also found a social bonding effect of synchronized movement, and it is possible that interpersonal synchrony could be considered the “active ingredient” in the social bonding consequences of music or dance activity. The present study aimed to separate the effects of synchrony from other factors associated with joint experience of dancing by using a “silent disco” manipulation, in which the timing of a musical stimulus was varied within a dyad in a freestyle dance setting. Three conditions were included: synchrony, tempo-shifted (in which the …
N-[3-Methyl-1-phenyl-1-(1H-tetrazol-1-yl)butan-2-yl]acetamide
2016
In the molecule of the title compound, C14H19N5O, the dihedral angle formed between the tetrazole and phenyl rings is 68.39 (4)°. In the crystal, molecules are linked by N—H...N, C—H...N and C—H...O hydrogen bonds to form two-dimensional networks extending parallel to thebcplane.
Crystal structure and Hirshfeld surface analysis of (Z)-4-chloro-N′-(4-oxothiazolidin-2-ylidene)benzenesulfonohydrazide monohydrate
2018
The asymmetric unit of the title thiazole derivative containing a sulfonylhydrazinic moiety, C9H8ClN3O3S2·H2O, consists of two independent molecules and two water molecules. The central parts of the molecules are twisted as both the molecules are bent at both the S and N atoms. In the crystal, N—H...N, N—H...O, C—H...O and O—H...O hydrogen-bonding interactions connect the molecules, forming layers parallel to the ab plane. Two-dimensional fingerprint plots associated with the Hirshfeld surface show that the largest contributions to the crystal packing come from O...H/H...O (32.9%) and H...H (22.6%) interactions.
Tunable Interaction Strength and Nature of the S···Br Halogen Bonds in [(Thione)Br2] Systems
2015
The strength and nature of the S···Br and Br···Br interactions were systematically tuned by altering the electron donor properties of the thione group. Three new halogen-bonded compounds, [(N-methylbenzothiazole-2-thione)Br2]·0.5CH2Cl2 (1), [(2(3H)-benzothiazolethione)Br2] (2), and [(2-benzimidazolethione)Br]·[Br3] (3), were synthesized and studied structurally by using X-ray crystallography and computationally by using charge density analysis based on QTAIM calculations. Analysis of the interaction strength indicated a formation of surprisingly strong S···Br halogen bonds in 1 (−104 kJ mol–1, and RBrS = 0.64) and 2 (−116 kJ mol–1, and RBrS = 0.63) with a substantial covalent contribution. …
Crystal structure of trans-dichlorido(4-nitroaniline-κN 1)(piperidine-κN)platinum(II)
2015
The packing of the title compound features N—H⋯Cl hydrogen bonds and π–π stacking interactions, which form one-dimensional chains of molecules parallel to [001] further linked via N—H⋯O interactions.
Synthesis, X-Ray Structure, Tautomerism Aspect, and Chemical Insight of The 3-(1H-Indol-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-ol
2021
The 3-(1H-indol-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-ol 2 was obtained exclusively in the enol configuration starting from triazolyl-indole derivative 1 and alkyl halo-esters in the presence of K2CO3. Chemical structure elucidations with the aid of physicochemical characterizations were used to predict its molecular structure while single crystal X-ray diffraction technique was used to shed the light on the supramolecular structure of 2. DFT calculations agreed very well with the reported X-ray structure where the most stable form thermodynamically is the enol form. Its optimized geometry agreed very well with the experimental structure where the correlation coefficients betwe…
Cleavage of Ge–Ge and Sn–Sn Triple Bonds in Heavy Group 14 Element Alkyne Analogues (EAriPr4)2 (E = Ge, Sn; AriPr4 = C6H3-2,6(C6H3-2,6-iPr2)2) by Rea…
2016
The reactions of heavier group 14 element alkyne analogues (EAriPr4)2 (E = Ge, Sn; AriPr4 = C6H3-2,6-(C6H3-2,6-iPr2)2) with the group 6 transition-metal carbonyls M(CO)6 (M = Cr, Mo, W) under UV irradiation resulted in the cleavage of the E–E triple bond and the formation of the complexes {AriPr4EM(CO)4}2 (1–6), which were characterized by single crystal X-ray diffraction as well as by IR and multinuclear NMR spectroscopy. Single-crystal X-ray structural analyses of 1–6 showed that the complexes have a nearly planar rhomboid M2E2 core with three-coordinate group 14 atoms. The coordination geometry at the group 6 metals is distorted octahedral formed by four carbonyl groups as well as two br…
Strictly correlated electrons approach to excitation energies of dissociating molecules
2019
In this work we consider a numerically solvable model of a two-electron diatomic molecule to study a recently proposed approximation based on the density functional theory of so-called strictly correlated electrons (SCE). We map out the full two-particle wave function for a wide range of bond distances and interaction strengths and obtain analytic results for the two-particle states and eigenenergies in various limits of strong and weak interactions, and in the limit of large bond distance. We then study the so-called Hartree-exchange-correlation (Hxc) kernel of time-dependent density functional theory which is a key ingredient in calculating excitation energies. We study an approximation b…
Music therapy for improving premature infants' well-being and communication skills and enhancing mother-infant bonding : a case study
2016
Over the last few decades, mother-child attachment has received increasing attention in early intervention with prematurely born infants. In these early years, physical interactions constitute a crucial arena for early learning and brain development, and together with the strong emotional bonding between the mother and her infant, they build the foundation for later interaction relationships. Premature birth is a challenging experience for the mother-infant relationship and is always a risk factor in early interaction issues (long hospital stay, lack of physical closeness etc.). This case study aims to examine how music therapy can promote premature infant's well-being and encourage the cre…