Ab initio calculations at HF/6-31G* level of theory for geometry optimization and MP2/6-31G*//HF/6-31G* for a single point total energy calculation are reported for the importantenergy-minimum conformations and transition-state geometries of 1, 3-diazacyclohepta-1, 2-diene (2) and 1, 3-diazacycloocta-1, 2-diene (3). The C2 symmetric twist-chair (2-TC)conformation of 2 is calculated to be 7.4 kJ...

the conformational analysis of the organic compounds specially the biologically active natural products has attracted the consideration of different research groups. therefore, in the present study the mp2/6-311+g(d,p)//b3lyp/6-311+g(d,p) level of theory was used to study the conformations of dapdiamide d. the identity of interactions in selected conformers was studied using atom in molecule ap...

ab initio calculations at hf/6-31g* level of theory for geometry optimization and mp2/6-31g*//hf/6-31g* for a single point total energy calculation are reported for the importantenergy-minimum conformations and transition-state geometries of 1, 3-diazacyclohepta-1, 2-diene (2) and 1, 3-diazacycloocta-1, 2-diene (3). the c2 symmetric twist-chair (2-tc)conformation of 2 is calculated to be 7.4 kj...