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CrystEngComm, 2009
In the last few years the analysis of molecular crystal structures using tools based on Hirshfeld surfaces has rapidly gained in popularity. This approach represents an attempt to venture beyond the current paradigm—internuclear distances and angles, crystal packing diagrams with molecules represented via various models, and the identification of close
Mark A. Spackman, Dylan Jayatilaka
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In the last few years the analysis of molecular crystal structures using tools based on Hirshfeld surfaces has rapidly gained in popularity. This approach represents an attempt to venture beyond the current paradigm—internuclear distances and angles, crystal packing diagrams with molecules represented via various models, and the identification of close
Mark A. Spackman, Dylan Jayatilaka
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Hirshfeld surfaces as approximations to interatomic surfaces
The Journal of Chemical Physics, 2002A simple algebraic model is used to show that Hirshfeld surfaces in condensed phases may be understood as approximations to the interatomic surfaces of the theory of atoms in molecules. The conditions under which this similarity is valid are explored, and both kinds of surfaces are calculated in the LiF and CS2 crystals to illustrate the main results ...
A. Martı́n Pendás +4 more
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Hirshfeld Surface Analysis of a Zn(II) Polymer
Координационная химия, 2015A new Zn-based complex with oxalate, namely [NH2(CH3)2][Zn(Ox)1.5] · DMF · H2O (I) (Ox = oxalate), has been synthesized and structurally characterized. Single-crystal X-ray analysis of compound I reveals that the Ox ligand links the Zn(II) center, generating an intricate 2D classical honeycomb-like architecture (CIF file CCDC no. 1028787).
J. Wang +4 more
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Hirshfeld surface analysis of two bendroflumethiazide solvates
Acta Crystallographica Section C Crystal Structure Communications, 2007Bendroflumethiazide, or 3-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide, is reported to crystallize as 1:1 solvates with acetone, C(15)H(14)F(3)N(3)O(4)S(2).C(3)H(6)O, and N,N-dimethylformamide, C(15)H(14)F(3)N(3)O(4)S(2).C(3)H(7)NO.
Francesca P A, Fabbiani +6 more
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Hirshfeld Surface Analysis of Substituted Phenols
Crystal Growth & Design, 2010The effect of para-substituents on the crystal packing of phenols has been investigated, for systems bearing nonpolar groups (tert-butyl and benzyl, compounds 1 and 2, respectively) and for methylene linked bis-phenol bearing polar nitro groups (compound 3).
Adam D. Martin +3 more
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Hirshfeld surface analysis of phosphonium salts
CrystEngComm, 2010Structurally authenticated phosphonium salts yielded from the treatment of (phosphoniumn+)(Cl− or Br−)n and (imidazoliumn+)(X−)n, n = 1 or 2 have been examined using Hirshfeld surface analysis, revealing the domination of C–H⋯X non-classical hydrogen-bonding between the cations and anions.
Irene Ling +3 more
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Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces
Chemical Communications, 2007Enhancements to the properties based on Hirshfeld surfaces enable quantitative comparisons between contributions to crystal packing from various types of intermolecular contacts.
Joshua J, McKinnon +2 more
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Vibrational spectroscopic and Hirshfeld surface analysis of carvedilol crystal forms
International Journal of Pharmaceutics, 2018The drug carvedilol, used to treat cardiovascular conditions, is known to exist in distinct crystalline forms. Polymorphs II and III and the hydrate are characterized by variations in their molecular packing and conformation. This study deals with the spectroscopic (supported by quantum chemistry calculations) characterization of carvedilol structures.
Livia D, Prado +4 more
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Hirshfeld Surface Analysis of Stable and Metastable Polymorphs of Vanillin
Crystal Research and Technology, 2020AbstractThe 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 +1 more
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Hyperpolarizability studies and Hirshfeld surface analysis of two heterocyclic chalcones
Journal of Molecular Modeling, 2019In 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 +8 more
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