Results 31 to 40 of about 6,329 (206)
7-Norbornyl Cation Fact or Fiction? A QTAIM-DI-VISAB Computational Study
, 2016 QTAIM-DI-VISAB analyses were used to characterize the bonding of the ‘nonclassical' 7-norbornyl cation and its rearrangement transitions states.
Nick H. Werstiuk (1899952)
core +2 more sources
Supramolecular Enforcement of Planar Tetracoordinate Halides
Angewandte Chemie, EarlyView.A calix[4]pyrrolato‐indium scaffold preorganizes Li4 pockets that trap Cl−, Br−, and I− in strongly flattened to square‐planar tetracoordinate environments. Computations reveal low planarization energies for the heavier halides, while crystallography shows that their geometry is readily modulated by subtle supramolecular and packing effects ...
Jie Zhang, Avijit Maiti, Lutz Greb
wiley +2 more sources
Example data set for NG-QTAIM eigenvector-following trajectories: rotary f-NAIBP motor
, 2023 Example dataset for NG-QTAIM eigenvector following trajectories: the F-NAIBP molecular rotary motor.Full details of dataset in README ...
Kirk, Steven Robert, Jenkins, Samantha
core +1 more source
Angewandte Chemie, EarlyView.Weak but skilled: Our results highlight the crucial role of intramolecular secondary interactions to induce an efficient ISC between formally identical 1(n,π*) and 3(n,π*) states in chiral thionated phthalimide derivatives. This unprecedented type of inter‐system crossing (ISC) extends the usual thinking of the El‐Sayed principle and enables the ...
Oscar Charpentier +9 more
wiley +2 more sources
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
openaire +3 more sources
Chemical Physics Impact, 2023 Nitrogen and hydrogen binding in three types of Peters systems (borane, alkyl, and silyl) is investigated in this work. Peters systems are studied in the perspective of an environmentally friendly ammonia synthesis alternative to the Haber-Bosch process.
Andrej Hlinčík +2 more
doaj +1 more source
Theoretical Study of Heteroatom Resonance-Assisted Hydrogen Bond: Effect of Substituent on π-delocalization [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2010 The concept of Resonance Assisted Hydrogen Bond (RAHB), which usually occurs in b diketons, has a remarkable role in chemistry. These molecules, which contain heteroatom particularly O and N, are species with biological interest in protein folding and ...
Ali Heydar Pakiari, Maryam Farrokhnia
doaj
Electronic Structure and QTAIM Analysis of Fe/Ru Carbonyl Clusters: A Theoretical Basis for Assessing Their Potential in Anticancer Applications [PDF]
BIO Web of ConferencesUnderstanding the electronic structure of transition metal clusters is crucial for designing anticancer drugs. Our hypothesis is that the reduced hexanuclear carbide carbonyl clusters [Fe6 C(CO)16] −2 and [Ru6 C(CO)16]−2 exhibit a unique type of electron
Tami Afraa Naji +2 more
doaj +1 more source
Crystals, 2020 The Zn(II) complex of salen-like scaffold [Zn(sal)](H2O) was synthesized and characterized by elemental analysis, IR, UV–Vis, and 1H-NMR spectroscopic techniques. The structure of complex was confirmed by single crystal X-ray diffraction studies.
Mohammad Usman +7 more
doaj +1 more source
Molecules, 2021 X-ray structural determinations and computational studies were used to investigate halogen interactions in two halogenated oxindoles. Comparative analyses of the interaction energy and the interaction properties were carried out for Br···Br, C-H···Br, C ...
Rodrigo A. Lemos Silva +4 more
doaj +1 more source