J 2004

Quantum-chemical insight into mechanism of combined intra-intermolecular cycloaddition

KULHÁNEK, Petr, Milan POTÁČEK and Jaroslav KOČA

Basic information

Original name

Quantum-chemical insight into mechanism of combined intra-intermolecular cycloaddition

Name in Czech

Kvantová studie mechanismu intra-intermolekulární cykloadice

Authors

KULHÁNEK, Petr (203 Czech Republic), Milan POTÁČEK (203 Czech Republic) and Jaroslav KOČA (203 Czech Republic, guarantor)

Edition

Collection of Czechoslovak Chemical Communications, Prague, 2004, 0010-0765

Other information

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

10401 Organic chemistry

Country of publisher

Czech Republic

Confidentiality degree

není předmětem státního či obchodního tajemství

Impact factor

Impact factor: 1.062

RIV identification code

RIV/00216224:14310/04:00009915

Organization unit

Faculty of Science

UT WoS

000188467300014

Keywords in English

criss-cross cycloadditions; density functional theory; molecular modeling

Tags

Změněno: 13/2/2005 16:31, prof. RNDr. Jaroslav Koča, DrSc.

Abstract

ORIG CZ

V originále

Two different reaction mechanism of a mixed criss-cross cycloaddition with opposite sequence of reaction steps, intra-intermolecular and inter-intramolecular, were explored by quantum-chemical calculations at the MP2 and B3LYP levels of theory and with cc-pVDZ basis set.

In Czech

Kvantová studie mechanismu intra-intermoleculární cykloadice

Links

LN00A016, research and development project
Name: BIOMOLEKULÁRNÍ CENTRUM
Investor: Ministry of Education, Youth and Sports of the CR, Biomolecular Center
MSM 143100011, plan (intention)
Name: Struktura a vazebné poměry, vlastnosti a analýza syntetických a přírodních molekulových ansamblů
Investor: Ministry of Education, Youth and Sports of the CR, Structure and character of bonding, properties and analysis of synthetic and natural molecular ensembles