In the title compound, C12H8Cl2N2O4S, the N-C bond in the C-SO2-NH-C segment has gauche torsions with respect to the S=O bonds. Further, the N-H bond is syn to the ortho-nitro group in the sulfonyl benzene ring and also syn to both the ortho- and meta-Cl atoms in the aniline ring. The mol-ecule is twisted at the S-N bond with a torsion angle of 61.15 (18)°. The dihedral angle between the planes...

Structure and dynamics of water remain a challenge. Resolving the properties of hydrogen bonding lies at the heart of this puzzle. We employ ab initio Molecular Dynamics (AIMD) simulations over a wide temperature range. The total simulation time was ≈ 2 ns. Both bulk water and water in the presence of a small hydrophobic molecule were simulated. We show that large-angle jumps and bond bifurcati...

The vibrational frequencies and molecular geometry of the title compound are examined theoretically using the density functional theory (DFT) B1LYP, B3LYP, B3P86 and B3PW91 methods. For vibrational frequencies, the correlation coefficients obtained for B1LYP, B3LYP, B3P86, and B3PW91 methods are 0.998, 0.999, 0.998 and 0.998, respectively. B3LYP method provides most satisfactory correlation (CC...

The title complex, C17H9N5*C6H4S4, contains pi-deficient bis(dinitrile) and TTF molecules stacked alternately in columns along the a-axis direction; the interplanar angle between the TTF molecule and the isoindolinyl C4N[C(CN)2]2 moiety is 1.21 (4) degrees. The N-allyl moiety in the TCPI molecule is oriented at an angle of 87.10 (10) degrees with respect to the five-membered C4N ring, and the f...

The geometric parameters of the mol-ecule of the title compound, C(14)H(16)O(2)P(2), are in the usual ranges. It is a meso compound with the two chiral P atoms having opposite configurations. The P-CH(2)-CH(2)-P chain adopts a trans conformation [torsion angle -178.59 (17)°]. The P=O bonds are almost coplanar with the adjacent phenyl ring [torsion angles = 3.8 (3) and 0.3 (3)°]. Whereas one of ...

In the title compound, C(23)H(16)N(2)O, the bond angle at the O atom that connects the benzene ring and the quinoline ring system is 116.0 (2)°. The quinoline ring system make a dihedral angle of 16.5 (2)° with the adjacent benzene ring. The dihedral angle between the biphenyl benzene rings is 70.8 (2)°.