ABSTRACT
The title compound, C26H31N3O2S, crystallizes with two mol-ecules (A and B) in the asymmetric unit. In each case, the piperidine ring exists in a twist-boat conformation. The dihedral angle between the phenyl rings is 46.16â (12)° in mol-ecule A and 44.95â (12)° in mol-ecule B. In both mol-ecules, the allyl side chain is disordered over two orientations in a 0.649â (9):0.351â (9) ratio for mol-ecule A and 0.826â (10):0.174â (10) ratio for mol-ecule B. In the crystal, neither mol-ecule forms a hydrogen bond from its N-H group, presumably due to steric hindrance. A+A and B+B inversion dimers are formed, linked by pairs of weak C-Hâ¯O hydrogen bonds enclosing R 2 (2)(22) ring motifs.
ABSTRACT
The molecular structure and vibrational modes of 3-acetylcoumarin oxime carbonate (abbreviated as 3-ACOC) have been investigated by FT-IR, FT-Raman, NMR spectra and also by computational methods using HF and B3LYP with 6-311++G(d,p) basis set. The optimized geometric parameters (bond lengths, bond angles and dihedral angles) were in good agreement with the corresponding experimental values of 3-ACOC. The calculated vibrational frequencies of normal modes from DFT method matched well with the experimental values. The complete assignments were made on the basis of the total energy distribution (TED) of the vibrational modes. NMR ((1)H and (13)C) chemical shifts were calculated by GIAO method and the results were compared with the experimental values. The other parameters like dipole moment, polarizability, first order hyperpolarizability, zero-point vibrational energy, E(HOMO), E(LUMO), heat capacity and entropy have also been computed.
Subject(s)
Coumarins/chemistry , Imines/chemistry , Carbon-13 Magnetic Resonance Spectroscopy , Electrons , Models, Molecular , Molecular Conformation , Nonlinear Dynamics , Optical Phenomena , Proton Magnetic Resonance Spectroscopy , Spectroscopy, Fourier Transform Infrared , Spectrum Analysis, Raman , Static Electricity , Thermodynamics , VibrationABSTRACT
In the title compound, C26H26N2O2, the piperidine ring exhibits a chair conformation. The phenyl rings are attached to the central heterocycle in an equatorial position. The dihedral angle between the planes of the phenyl rings is 57.58â (8)°. In the crystal, C-Hâ¯O inter-actions connect the mol-ecules into zigzag chains along [001].
