In the title compound, C(11)H(11)NO(3), a modified synthetic acetate derivative, the four memebered β-lactam ring is roughly planar, with a maximum deviation of 0.21 (3) Å, and makes a dihedral angle of 81.46 (14)° with the phenyl ring. In the crystal, a single N-H⋯O hydrogen bond links mol-ecules into a chain parallel to the a axis and thus stabilizes the structure. Although the absolute confi...

with the aim of recognizing the steric effects on the silylenic r2c6h6si structures, dft calculationsare carried out on 8 structures of r2c6h6si (where r is hydrogen (h), methyl (me), isopropyl (i-pro),and tert-butyl (tert-bu)). these species are at either triplet (t) or singlet (s) states. singlet–tripletenergy separations ( me (20.32) > t-bu (15.92).all singlet states of r2c6h6si, are more st...

electronic effects were investigated on the singlet–triplet energy gaps of divalent unsaturated seven- membered ring r2c6h6m (m=c, si, ge, sn, pb, r= –h, -ch3, i-pr , t-bu) at b3lyp/6-311++g** level. all the triplet states of r2c6h6c were more stable than the related the singlet states while all the singlet states of r2c6h6m (m= si, ge, sn, pb, r= –h, -ch3, i-pr , t-bu) were more stable than th...

A large set of lowest and medium energy conformers of aliphatic tetramine trien was used to uncover structural-topological preferences of poliamines. Numerous common structural features among HL and H 2 L tautomers were identified, e.g., H-atoms of protonated functional groups are always involved in intramolecular NH•••N interactions and they result in as large and as many as possible rings in ...

A new diaziridine derivative with two bicyclic diaziridine-containing moieties in one molecule, 6,6′-dimethyl-1,1′,5,5′-tetraaza-6,6′-bi(bicyclo[3.1.0]hexane) (BiDiMDAH), has been synthesized for the first time. Its molecular structure investigated gas phase by means of quantum-chemical (QC) calculations, CDCl3 solution 1D and 2D NMR spectroscopy solid state X-ray diffraction (XRD) technique. I...

With the aim of recognizing the steric effects on the silylenic R2C6H6Si structures, DFT calculationsare carried out on 8 structures of R2C6H6Si (where R is hydrogen (H), methyl (Me), isopropyl (i-pro),and tert-butyl (tert-Bu)). These species are at either triplet (t) or singlet (s) states. Singlet–tripletenergy separations ( Me (20.32) > t-Bu (15.92).all singlet states of R2C6H6Si, are more st...

Electronic effects were investigated on the singlet–triplet energy gaps of divalent unsaturated seven- membered ring R2C6H6M (M=C, Si, Ge, Sn, Pb, R= –H, -CH3, i-Pr , t-Bu) at B3LYP/6-311++G** level. All the triplet states of R2C6H6C were more stable than the related the singlet states while all the singlet states of R2C6H6M (M= Si, Ge, Sn, Pb, R= –H, -CH3, i-Pr , t-Bu) were more stable than th...