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The Cis-Effect Explained Using Next-Generation QTAIM
Molecules, 2022 We used next-generation QTAIM (NG-QTAIM) to explain the cis-effect for two families of molecules: C2X2 (X = H, F, Cl) and N2X2 (X = H, F, Cl). We explained why the cis-effect is the exception rather than the rule.
Yuting Peng +7 more
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Chiral and steric effects in ethane: A next generation QTAIM interpretation
Chemical Physics Letters, 2022 We introduce a development of next generation quantum theory of atoms in molecules (NG-QTAIM) for an investigation of the chirality of ethane and discover a $Q_σ$ isomer in addition to $S_σ$ and $R_σ$ stereoisomers in the stress tensor trajectory $U_σ$-space.
Herbert Früchtl +2 more
exaly +5 more sources
Molecules, 2017 In the present work an in depth deep electronic study of multicenter XBs (FX)n/NH3 (X = Cl, Br and n = 1–5) is conducted. The ways in which X∙∙∙X lateral contacts affect the electrostatic or covalent nature of the X∙∙∙N interactions are explored at the ...
Gladis Laura Sosa +2 more
exaly +3 more sources
Synthesis and topology analysis of chloridotriphenyl(triphenyl phosphate-κO)tin(IV)
Acta Crystallographica Section E: Crystallographic Communications, 2023 The title SnIV complex, [Sn(C6H5)3Cl(C18H15O4P)], is a formal adduct between triphenyl phosphate (PhO)3P=O and the stannane derivative chloridotriphenyltin, SnPh3Cl.
Serigne Fallou Pouye +7 more
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The impact of spiritual leadership on the decision-making process in the Kuwaiti ministries [PDF]
Management Science Letters, 2022 This study investigates the impact of spiritual leadership on the decision-making process in Kuwaiti ministries. Also, this study adopted a quantitative analytical, and descriptive approach.
Mubarak Motlaq Qtaim Almutairi +1 more
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Ibuprofen and Paracetamol when They Meet: Quantum Theory of Atoms in Molecules Perspective
Cumhuriyet Science Journal, 2023 Ibuprofen (IBP) and paracetamol (PCM) are widely used and prescribed two drugs for particularly their effects in reducing pain and fever. For enhanced pain relief, combinations of IBP and PCM are considered another option rather than taken each drug ...
Cemal Parlak +3 more
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Molecules, 2022 The work carried out by our research group over the last couple of decades in the context of quantitative crystal engineering involves the analysis of intermolecular interactions such as carbon (tetrel) bonding, pnicogen bonding, chalcogen bonding, and ...
Sajesh P. Thomas +6 more
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Halogen Bonding Provides Heterooctameric Supramolecular Aggregation of Diaryliodonium Thiocyanate
Crystals, 2020 The crystal structure of the newly synthesized 4-methoxyphenyl(phenyl)iodonium thiocyanate, [PhI(4-C6H4OMe)](SCN), represents the first example of 16-membered cyclic heterooctamer formed by halogen bonding between the iodonium cation and SCN− ...
Natalia S. Soldatova +7 more
doaj +1 more source
Crystals, 2020 An organic supramolecular salt hydrate (imidazolium:N-phthalolylglycinate:H2O; IM+-NPG−-HYD) has been examined for its charge-transfer (CT) characteristics. Accordingly, IM+−NPG−−HYD has been characterized thoroughly using various
Mohammad Usman +4 more
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Data to understand the nature of non-covalent interactions in the thiophene clusters
Data in Brief, 2022 We have reported herein the data to understand the nature and number of non-covalent interactions that stabilize the structures of the thiophene clusters. In addition, we have also provided the optimized Cartesian coordinates of all the structures of the
Alhadji Malloum, Jeanet Conradie
doaj +1 more source