Results 131 to 140 of about 5,516 (162)

Hyperpolarizability studies and Hirshfeld surface analysis of two heterocyclic chalcones

Journal of Molecular Modeling, 2019
In this work, the nonlinear optical (NLO) properties of two heterocyclic chalcones, (E)-1-(5-chlorothiophen-2-yl)-3-(thiophen-2yl)-2-propen-1-one (CLTT) and (E)-1-(5-methylfuran-2-yl)-3-(5-methylthiophen-2-yl)prop-2en-1-one (2MFT), are investigated. Using an iterative electrostatic embedding approach via the Møller-Plesset perturbation (MP2) theory ...
Clodoaldo Valverde, Adailton N. Castro, Rosemberg F. N. Rodrigues, Ricardo R. Ternavisk, Daphne C. Fernandes, Florisberto G. dos Santos, Hamilton B. Napolitano, Francisco A. P. Osório, Basílio Baseia   +8 more
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Hirshfeld surface analysis of new organotin(IV)-phosphoramide complexes

Journal of Organometallic Chemistry, 2014
Abstract Hirshfeld surfaces and two-dimensional fingerprint plots are used to study short intermolecular contacts in new organotin(IV)-phosphoramide complexes, (L1)2Cl2Me2Sn (1), (L2)Cl2Me2Sn (2) and (L3)2Cl2Me2Sn (3) [L1 = (C5H9NH)3PO, L2 = [(CH3)3CNH][C6H5CH2N(CH3)]2PO and L3 = (3-F-C6H4C(O)NH)(N(CH3)C6H11)2PO]. The previously reported structure L3
Mehrdad Pourayoubi, Samad Shoghpour Bayraq, Atekeh Tarahhomi, Marek Nečas, Karla Fejfarová, Michal Dušek   +5 more
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Structural characterization and Hirshfeld surface analysis of racemic baclofen

Journal of Molecular Structure, 2016
Abstract The crystal structure of baclofen, (R,S) [4-amino-3-(4-chlorophenyl)butanoic acid], (C10H12ClNO2, Mr = 213.66) has been determined by single crystal X-ray diffraction analysis. The title compound crystallizes in the orthorhombic space group Pbca (No. 61) with a = 9.2704(5), b = 7.0397(4), c = 30.4015(15) A, V = 1984.0(2) A3 and Z = 8.
Waldemar Maniukiewicz, Monika Oracz, Lesław Sieroń   +2 more
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Understanding metal–ligand interactions in coordination polymers using Hirshfeld surface analysis

Acta Crystallographica Section C Structural Chemistry, 2019
Properties related to the size and shape of Hirshfeld surfaces provide insight into the nature and strength of interactions among the building blocks of molecular crystals. In this work, we demonstrate that functions derived from the curvatures of the surface at a point, namely, shape index (S) and curvedness (C), as well as the distances from the ...
Camila B. Pinto, Leonardo H. R. Dos Santos, Bernardo L. Rodrigues   +2 more
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Hirshfeld Surface Analysis of Stable and Metastable Polymorphs of Vanillin

Crystal Research and Technology, 2020
AbstractThe intermolecular interactions and the properties of voids present in the stable Form‐I and metastable Form‐II polymorphs of vanillin, a significant pharmaceutical and food material, are investigated through Hirshfeld surface analysis. Form‐I and Form‐II polymorphs of vanillin are separately grown through a template‐induced heterogeneous ...
Supriya Sundareswaran, Srinivasan Karuppannan   +1 more
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Hirshfeld surface analysis of some new heteroleptic Copper(I) complexes

Journal of Molecular Structure, 2019
Abstract Seven new coordination complexes namely, [Cu(T1) (I) (PPh3)2] (CT1), [Cu(T2) (I) (PPh3)2] (CT2), [Cu(T3) (I) (PPh3)2] (CT3), [Cu(T4) (I) (PPh3)2] (CT4), [Cu(T5) (I) (PPh3)2] (CT5), [Cu(T6) (I) (PPh3)2] (CT6) and [Cu(T7) (I) (PPh3)2] (CT7), were synthesized and characterized by using spectroscopic and crystallographic methods.
Mohamad Zarif Mohd Zubir, Nazzatush Shimar Jamaludin, Siti Nadiah Abdul Halim   +2 more
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Comparison of Polymorphic Molecular Crystal Structures through Hirshfeld Surface Analysis

Crystal Growth & Design, 2007
Graphical tools based on Hirshfeld surfaces and two-dimensional (2D) fingerprint plots are shown to be valuable for visualizing and analyzing intermolecular interactions in polymorphs of molecular crystals and make the task of polymorph comparison easier and considerably faster. This is the direct result of the underlying principle behind the Hirshfeld
Joshua J. McKinnon, Francesca P. A. Fabbiani, Mark A. Spackman   +2 more
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6,6′-Dimethylsulfinyl-2,2′-bipyridine: crystal structure and Hirshfeld surface analysis

Journal of Sulfur Chemistry, 2013
The structure of 6,6′-dimethylsulfinyl-2,2′-bipyridine (1) has been determined by a single-crystal X-ray crystallography. This compound crystallizes in the monoclinic P21 space group with a=5.7922(12) A, b=8.7292(5) A, c=13.0887(16) A, β=102.094(14)° and Z=2.
Ewa Rozycka-Sokolowska, Bernard Marciniak, Justyna Ławecka, Bogdan Bujnicki, Jozef Drabowicz, Andrzej Rykowski   +5 more
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Hirshfeld surface analysis of diclofenac acid

AIP Conference Proceedings, 2019
Deniz Baylan, Seda Gunesdogdu Sagdinc
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Integrative oncology: Addressing the global challenges of cancer prevention and treatment

Ca-A Cancer Journal for Clinicians, 2022
Jun J Mao,, Msce, Lorenzo Cohen, Karen M Mustian   +2 more
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