Results 11 to 20 of about 3,648 (206)
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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Atoms in Molecules (QTAIM) – Flash lesson
, 2014 As far as population analysis methods goes, the Quantum Theory of Atoms in Molecules (QTAIM) a.k.a Atoms in Molecules (AIM) has become a popular option for defining atomic properties in molecular systems, however, its calculation is a bit tricky and maybe not as straightforward as Mulliken’s or NBO.
Joaquı́n Barroso-Flores
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Origins of Noncovalent Interactions in Lignocellulosic Biomass and Potential Implications on Recalcitrance. [PDF]
ChemphyschemQuantum mechanical calculations on 189 lignin‐hemicellulose models reveal that noncovalent interactions are modulated by methoxy substitution on lignin and carboxylate groups in monosaccharides. Increased methoxy substitution and carboxylation significantly strengthens their binding.
Romero-Montalvo E, Mushrif SH.
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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
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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
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NNAIMQ: A neural network model for predicting QTAIM charges
The Journal of Chemical Physics, 2022 Atomic charges provide crucial information about the electronic structure of a molecular system. Among the different definitions of these descriptors, the one proposed by the Quantum Theory of Atoms in Molecules (QTAIM) is particularly attractive given its invariance against orbital transformations although the computational cost associated with their ...
Miguel Gallegos +2 more
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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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Orbital: The Electronic Journal of Chemistry, 2009 We have performed a detailed theoretical study in order to understand the charge density topology of the C2H4O···C2H2 and C2H4S···C2H2 heterocyclic hydrogen-bonded complexes. Through the calculations derived from
Boaz Galdino Oliveira +3 more
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(Ro)vibrational Spectroscopic Constants, Lifetime and QTAIM Evaluation of Fullerene Dimers Stability
Molecules, 2023 The iconic caged shape of fullerenes gives rise to a series of unique chemical and physical properties; hence a deeper understanding of the attractive and repulsive forces between two buckyballs can bring detrimental information about the structural ...
Rodrigo A. Lemos Silva +6 more
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