Zobrazeno 1 - 10
of 4 383
pro vyhledávání: '"QTAIM"'
Autor:
Dr. Julien Pilmé, Dr. Riccardo Spezia
Publikováno v:
ChemistryOpen, Vol 13, Iss 9, Pp n/a-n/a (2024)
Abstract This article explores the possible presence of a pentacle valence bond structure in C 5 cyclic molecules. At this end, we have used quantum chemistry tools to elucidate the possible arrangement and the nature of chemical bonds within linear,
Externí odkaz:
https://doaj.org/article/2813fcdd98c542a683b97b7b25adf428
Autor:
Ankita Sinha, Suphal Sen, Aniruddha Ghosh, Sourav Mukherjee, Suparna Banerjee, Jaydip Gangopadhyay
Publikováno v:
Results in Chemistry, Vol 10, Iss , Pp 101710- (2024)
The structural parameters of the lattice water (∠H-O-H=141.79° and dO-H=0.896 Å) in the orthorhombic Fdd2 polymorph of PPh3O.hemihydrate as revealed by the Baures’s report more than three decades ago, considerably deviate from the standard bond
Externí odkaz:
https://doaj.org/article/553b3b98c98249d2bd28e5acd30e15ca
Publikováno v:
Results in Chemistry, Vol 9, Iss , Pp 101659- (2024)
This study investigated the interaction of vanadocene dichloride complex (VDC) as anticancer agent with C20 and M+@C20 (M = Li, Na, K) nano-cages at M06-2X/6-311g(d,p) level of theory. Corrected interaction energy values between two fragment were eva
Externí odkaz:
https://doaj.org/article/09e7eefb92544ce9b786540cb99e9841
Publikováno v:
Chemical Physics Impact, Vol 8, Iss , Pp 100453- (2024)
Solvation energy, defined as the Gibbs energy change accompanying the transfer of a molecule or an atom from vacuum to the solution, plays a crucial role in understanding molecular interactions. In this study, we explore the interaction of prontosil,
Externí odkaz:
https://doaj.org/article/e94a9fdab81342fd91d0c6dabfc861f2
Publikováno v:
Chemical Physics Impact, Vol 8, Iss , Pp 100641- (2024)
Molecular stability, chemical reactive sites, and global reactivity descriptors of cirsilineol have been investigated by using computational and molecular docking approaches. The density functional theory (DFT) was employed with the functional B3LYP/
Externí odkaz:
https://doaj.org/article/7866346dbb7044aba464721b24ca8357
Publikováno v:
Chemical Physics Impact, Vol 8, Iss , Pp 100602- (2024)
Computational and experimental investigation of synthesized Zn(II) complex. Salicylaldehyde semicarbazone (SSC) and ortho phenylene diamine (OPDA) were the ligands for the preparation of Zn(II) metal complex. Using quantum chemistry simulations at DF
Externí odkaz:
https://doaj.org/article/506a9e619e7a4d09a6a06efba8bbc671
Publikováno v:
Chemical Physics Impact, Vol 8, Iss , Pp 100514- (2024)
In this investigation, we are comparing the interactions mainly the hydrogen bond interaction between two complexes MA-CF and MA-HFIP on theoretical grounds. For this the stable conformers of MA, CF and HFIP and their respective complexes MA-CF and M
Externí odkaz:
https://doaj.org/article/c732c31f9ea64445918a62deaef55868
Autor:
C. Ragi, K. Muraleedharan
Publikováno v:
Chemical Physics Impact, Vol 8, Iss , Pp 100416- (2024)
The therapeutic effects of the plant Hibiscus sabdariffa are attributed significantly to the flavonoid Hibiscetin. Water and ethanol are frequently used as solvents in the extraction of flavonoids. Hydrogen bonding interactions are highly significant
Externí odkaz:
https://doaj.org/article/4b09cc5d18fa4f5894fcf2efac737220
Autor:
Pankratov Alexei N.
Publikováno v:
Journal of the Serbian Chemical Society, Vol 89, Iss 3, Pp 349-365 (2024)
At the B3LYP/6-311++G(3df,3pd) level of theory, the spatial and electronic structure of the cyanide, cyanate and thiocyanate ambident anions has been studied. By means of the natural bond orbital (NBO) analysis and the R. F. W. Bader’s quantum theo
Externí odkaz:
https://doaj.org/article/a04ea1e75e4e40059e1f2bae6615503c
Autor:
Irena Efremenko
Publikováno v:
Molecules, Vol 29, Iss 20, p 4788 (2024)
In our recent work, we revisited C–H and C–C bond activation in rhodium (I) complexes of pincer ligands PCP, PCN, PCO, POCOP, and SCS. Our findings indicated that an η3-Csp2Csp3H agostic intermediate acts as a common precursor to both C–C and
Externí odkaz:
https://doaj.org/article/f4c91f7b01c54fe8999aa91226fbcb92