Zobrazeno 1 - 10
of 21
pro vyhledávání: '"Pervin Ünal Civcir"'
Publikováno v:
International Journal of Quantum Chemistry. 121
Organic conductive polymers have great significance due to their wide range of applications in optoelectronics and material sciences. In this study, pyrrole-benzothiadiazole/benzoselenadiazole based type green polymers were undertaken computational w
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::49f70656baca5da51f29125740f55530
https://doi.org/10.1002/qua.26585
https://doi.org/10.1002/qua.26585
Publikováno v:
Journal of Molecular Modeling. 26
Herein, the HOMO-LUMO energy gaps (Eg) and UV spectra of benzo[1,2-c:4,5-c']bis([1,2,5]thiadiazole (BBT) and [1,2,5]thiadiazolo[3,4-g]quinoxaline (TQ)-based donor-acceptor-donor type-conjugated polymers were computed by using density functional theor
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::798f18d38fb6a1622df256cc50809c49
https://doi.org/10.1007/s00894-020-04541-y
https://doi.org/10.1007/s00894-020-04541-y
Organic conductive polymers have great significance due to their wide range of applications in optoelectronics and material sciences. In this study, pyrrole-benzothiadiazole/benzoselenadiazole based type green polymers were undertaken computational w
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::76300fa1b88cc9028a4eea0749b7f7eb
https://doi.org/10.22541/au.159905914.48607449
https://doi.org/10.22541/au.159905914.48607449
Publikováno v:
Materials Chemistry and Physics. 275:125238
Semiconducting organic polymers with donor-acceptor units are of great interest due to their superior properties. Tuning the HOMO and LUMO levels with different donors and acceptors makes it possible to design polymers with desired electronic, optica
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::43e77845ebc26bc3777de7210a141a5f
https://doi.org/10.1016/j.matchemphys.2021.125238
https://doi.org/10.1016/j.matchemphys.2021.125238
Autor:
Pervin Ünal Civcir
Publikováno v:
Computational and Theoretical Chemistry. 1128:70-82
Since the interaction between alternating donors and acceptors results in a decreased in the band gap, a narrow band gap (
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::29c635924c45b66bcf9aaf4a9120c1ea
https://doi.org/10.1016/j.comptc.2018.02.013
https://doi.org/10.1016/j.comptc.2018.02.013
Publikováno v:
Structural Chemistry. 28:773-790
Herein, we present joint experimental and theoretical studies on newly designed thiophene- or furan-based oxazole, isoxazole, and isothiazole derivatives. Our synthetic approach towards the preparation of target compounds is based on Van Leusen react
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ac459dae2ce2e0f2c5f83bc7570c2349
https://doi.org/10.1007/s11224-016-0863-1
https://doi.org/10.1007/s11224-016-0863-1
Publikováno v:
ARKIVOC, Vol 2008, Iss 12, Pp 17-29 (2008)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d8349591df6de48aceb5837d1ef62b97
https://doi.org/10.3998/ark.5550190.0009.c03
https://doi.org/10.3998/ark.5550190.0009.c03
Autor:
Pervin Ünal Civcir
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 848:128-138
Ab initio calculations have been carried out for the gas phase identity nucleophilic substitution reactions between HCl and the protonated alkyl chlorides, MeClH+, EtClH+, PriClH+, and ButClH+. Geometries of stationary points along the reaction coord
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7e810dded85b4561607db2d0d1cd8a77
https://doi.org/10.1016/j.theochem.2007.09.021
https://doi.org/10.1016/j.theochem.2007.09.021
Autor:
Pervin Ünal Civcir
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 572:5-13
Heats of formation, entropies, Gibbs free energies, relative tautomerisation energies, tautomeric equilibrium constants, dipole moments and ionisation potentials for the 14 possible tautomers of 2,6-dithioxanthine have been studied using semiempirica
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::74bf11f8972727dd0598ba25a591e081
https://doi.org/10.1016/s0166-1280(01)00572-3
https://doi.org/10.1016/s0166-1280(01)00572-3
Autor:
Pervin Ünal Civcir
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 545:7-15
Heats of formation, entropies, Gibbs free energies, relative tautomerisation energies, tautomeric equilibrium constants, relative proton affinities, dipole moments, and ionisation potentials for the fourteen possible tautomers of xanthine have been s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::945a98ca994d390868260a4ba31b7c38
https://doi.org/10.1016/s0166-1280(00)00821-6
https://doi.org/10.1016/s0166-1280(00)00821-6