Results 51 to 60 of about 3,461 (198)

Theoretical investigation of tube-like supramolecular structures formed through bifurcated lithium bonds

Scientific Reports, 2023
The stability of three supramolecular naostructures, which are formed through the aggregation of identical belts of [12] arene containing p-nitrophenyllithium, 1,4-dilithiatedbenzene and 1,4-dinitrobenzene units, is investigated by density functional ...
Forough Rezaie, Siamak Noorizadeh
doaj   +1 more source

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, Özge Bağlayan, Özgür Alver, Onur Demirel   +3 more
doaj   +1 more source

Interplay between N∙∙∙H, N∙∙∙X and π∙∙∙X interactions in the complex pairing of pyrazine with hypohalous acids: A NBO and QTAIM (quantum theory of atoms in molecules) analysis

Bulletin of the Chemical Society of Ethiopia, 2017
The theoretical calculations of the complexes formed by pyrazine (PZ) with hypohalous acids (HOX; X= F, Cl, Br and I) have been carried out at the MP2/6-311++G(2d,2p) computational level. PZ and HOX molecules could have three different types of interactions including hydrogen bond (N∙∙∙H) and halogen bonds (N∙∙∙X, p∙∙∙X). The nature of halogen atom has
A. Zabardasti, Y. A. Tyula, H. Goudarziafshar   +2 more
openaire   +3 more sources

π-Hole Tetrel Bonds—Lewis Acid Properties of Metallylenes

Crystals, 2022
The MP2/aug-cc-pVTZ calculations were performed on the dihalometallylenes to indicate their Lewis acid and Lewis base sites. The results of the Cambridge Structural Database search show corresponding and related crystal structures where the tetrel center
Sławomir J. Grabowski
doaj   +1 more source

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

Estudo computacional de complexos mononucleares de cobre (II) e zinco (II) com ligantes triazólicos [PDF]

, 2013
Dissertação (mestrado) - Universidade Federal de Santa Catarina, Centro de Ciências Físicas e Matemáticas, Programa de Pós-Graduação em Química, Florianópolis, 2013.Neste trabalho foram estudados complexos mononucleares de cobre(II) ou zinco(II ...
Fonseca, David Edson Pedrosa
core  

Understanding the structure and hydrogen bonding network of (H₂O)₃₂and (H₂O)₃₃: an improved Monte Carlo temperature basin paving (MCTBP) method and quantum theory of atoms in molecules (QTAIM) analysis

RSC Advances, 2017
Large water clusters are of particular interest because of their connection to liquid water and the intricate hydrogen bonding networks they possess.
Avijit Rakshit, Takamasa Yamaguchi, Toshio Asada, Pradipta Bandyopadhyay   +3 more
openaire   +2 more sources

Investigating the Nature of Noble Gas-Copper Bonds by the Quantum Theory of Atoms in Molecules

, 2010
We investigated noble gas copper bonds in linear complexes represented by the NgCuX general formula in which Ng and X stand for a noble gas (neon, argon, krypton, or xenon) and a halogen (fluorine, chlorine or bromine), respectively, by coupled cluster ...
HAIDUKE, Roberto L. A., SA, Eduardo L. de, RODRIGUES, Eduardo F. F.   +2 more
core   +1 more source

Next generation quantum theory of atoms in molecules for the design of emitters exhibiting thermally activated delayed fluorescence with laser irradiation

, 2021
The effect of a static electric (E)-field and an unchirped and chirped laser pulse field on the cycl[3.3.3]azine molecule was investigated using next-generation quantum theory of atoms in molecules (NG-QTAIM).
van Mourik, Tanja, Paterson, Martin J.; id_orcid, Steven R. Kirk, Zi Li, Li, Zi, Früchtl, Herbert, Jenkins, Samantha, Paterson, Martin J., Shigeta, Yasuteru, Xu, Tianlv, Yasuteru Shigeta, Herbert Früchtl, Kirk, Steven R., Yong Yang, Tianlv Xu, Tanja van Mourik, Martin J. Paterson, Samantha Jenkins, Yang, Yong   +18 more
core   +1 more source

Estudo teórico sobre o efeito de substituintes na estrutura eletrônica de supermoléculas com múltiplas ligações de hidrogênio intermoleculares [PDF]

, 2013
Dissertação (mestrado) - Universidade Federal de Santa Catarina, Centro de Ciências Físicas e Matemáticas, Programa de Pós-Graduação em Química, Florianópolis, 2013Sistemas que se conectam através de múltiplas ligações de hidrogênio são a pedra angular ...
Lopez, Alfredo Henrique Duarte
core