Pregled bibliografske jedinice broj: 316481
Computational study on pyrrolo-guanidines
Computational study on pyrrolo-guanidines // The eleventh electronic computational chemistry conference (ECCC-11) / Robert Q. Topper (ur.).
Lahti, 2007. (poster, međunarodna recenzija, cjeloviti rad (in extenso), znanstveni)
CROSBI ID: 316481 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Computational study on pyrrolo-guanidines
Autori
Margetić, Davor ; Trošelj, Pavle
Vrsta, podvrsta i kategorija rada
Radovi u zbornicima skupova, cjeloviti rad (in extenso), znanstveni
Izvornik
The eleventh electronic computational chemistry conference (ECCC-11)
/ Robert Q. Topper - Lahti, 2007
Skup
The eleventh electronic computational chemistry conference (ECCC-11)
Mjesto i datum
Online, 01.04.2007. - 30.04.2007
Vrsta sudjelovanja
Poster
Vrsta recenzije
Međunarodna recenzija
Ključne riječi
DFT; HF; Diels-Alder reaction; activation energies; basicity
Sažetak
A series of novel pyrrolo-guanidinobenzenes possessing guanidine moiety was investigated computationally employing HF and DFT methods. These results were compared to variously substituted pyrroles. The influence of guanidine substituents on the cycloaddition reactivity of pyrroles was investigated in ground and transition state at the B3LYP/6-31G* level. Model Diels-Alder reaction of pyrrologuanidines with ethylene was studied and activation barriers estimated. Furthermore, the basicities of novel compounds were also evaluated and correlations with cycloaddition reactivity established.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
Projekti:
0098147
098-0982933-2920 - Organski i bioorganski procesi u osnovnom i elektronski pobuđenim stanjima (Maksić, Mirjana, MZOS ) ( CroRIS)
Ustanove:
Institut "Ruđer Bošković", Zagreb
