Zobrazeno 1 - 10
of 2 430
pro vyhledávání: '"Fukui function"'
Publikováno v:
Results in Chemistry, Vol 11, Iss , Pp 101815- (2024)
2,6-Dibromo-4-chloroaniline is a planar molecule. Functional analysis based on vibrational modes is made clearer by spectral analysis. Quantum chemical calculation are characterized, its electronegativity in addition to local characteristics such as
Externí odkaz:
https://doaj.org/article/b61db29da438454d89d7e744add4d514
Autor:
Chandramohan Uma Maheswari
Publikováno v:
Chemical Physics Impact, Vol 8, Iss , Pp 100570- (2024)
Clioquinol is an antifungal medication that is used to treat skin diseases such as dermatitis, foot inflammation, sports itch, and ringworm The electron localization and delocalization indices in position space are further quantum chemical instrument
Externí odkaz:
https://doaj.org/article/d0ed4daf774142a69db0dfad042524fa
Publikováno v:
Chemical Physics Impact, Vol 8, Iss , Pp 100558- (2024)
Quantum chemical, spectroscopic and bioactivity studies of pharmacologically active Ethyl 4‑hydroxy 3‑methoxy ethyl cinnamate (EHMC) were investigated. By optimizing the geometric structural parameters, it was theoretically possible to obtain the
Externí odkaz:
https://doaj.org/article/14a78dface244b7a9b82b57d8ea330a7
Akademický článek
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Autor:
T. Kaviya, P. Rajkumar, N. Elangovan, T. Arulmozhi, S. Sowrirajan, Natarajan Arumugam, Abdulrahman I. Almansour, Sakkarapalayam M. Mahalingam
Publikováno v:
Chemical Physics Impact, Vol 7, Iss , Pp 100315- (2023)
The titled compound TA structure was optimized in B3LYP/cc-pVDZ basis set using Gaussian software. In natural bond orbital analysis the highest stabilization energy is 82.3 kcal/mol, which is confirmed by LP(1)-C19 to antibonding π*(C13-C14). Electr
Externí odkaz:
https://doaj.org/article/6735a497a57747a39c6a48a8e609d134
Publikováno v:
Water Science and Technology, Vol 86, Iss 10, Pp 2611-2626 (2022)
The magnetic composite of Fe3O4 and carbon nanotube (MCNT) was fabricated in a facile one-pot solvothermal method and employed to activate peroxydisulfate (PDS) for degradation of Rhodamine B (RhB) and other pollutants. The effects of operational fac
Externí odkaz:
https://doaj.org/article/be0ac8f0039d44bcab4b6c5cea063ea9
Publikováno v:
Beilstein Journal of Organic Chemistry, Vol 18, Iss 1, Pp 1217-1224 (2022)
The >C=P– or –N=P– functionality in 1,3-azaphospholo[1,5-a]pyridine, named as 2-phosphaindolizine and its 1- and 3-aza derivatives act as dienophiles and undergo Diels–Alder reactions with 1,3-dienes. However, the dienophilic reactivity is af
Externí odkaz:
https://doaj.org/article/e4b0c8aa3ae648cd8db3d55854b6ddbd
Autor:
Partha Pratim Churi, Nishant Biswakarma, Dikshita Dowerah, Shilpa Neog, Plaban Jyoti Sarma, Nand Kishor Gour, Ramesh Chandra Deka
Publikováno v:
Chemical Physics Impact, Vol 6, Iss , Pp 100125- (2023)
Stability of (CeO2)n0,±1(n=1-3) clusters and adsorption of CO and H2O as well as co-adsorption of CO/H2O species on the same clusters are studied using M06L/def2TZVPP level of theory. We have considered this study as this fundamental investigation m
Externí odkaz:
https://doaj.org/article/151ebb9446c54528861f71f4ff28cbdb
Akademický článek
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Akademický článek
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