The low-temperature (LT) polymorph of tetramethyldiphosphine-bis(monoborane), Me2(H3B)PP(BH3)Me2, was obtained by crystallization from diethyl ether at 4 ◦C. It crystallizes in the monoclinic space group P21/c, a = 6.464(1), b = 7.605(1), c = 11.867(2) Å, β = 119.99(1)◦ (at 153 K) with 2 molecules per unit cell. This implies that the individual molecules have crystallographic inversion symmetry...

We present an on-the-fly ab initio semiclassical study of vibrational energy levels of glycine, calculated by Fourier transform of the wavepacket correlation function. It is based on a multiple coherent states approach integrated with monodromy matrix regularization for chaotic dynamics. All four lowest-energy glycine conformers are investigated by means of single-trajectory semiclassical spect...

Conformational changes in ribose are well-known to play a significant role in biomolecular identification. The mechanism of selectivity towards C3'-endo conformation (conformer b) in ribose of 2-thiouridine has been studied using DFT (B3LYP) and MP2 methodology, together with 6-31+G(d,p) basis set. The polarity of the C2S2 bond is enhanced due to the orientation of H2' towards the S2 atoms, whi...

H and C NMR spectra of allyl isothiocyanate (AITC) were measured, and the exchange dynamics were studied to explain the near-silence of the ITC carbon in C NMR spectra. The dihedral angles α = ∠(C1−C2−C3−N4) and β = ∠(C2−C3−N4−C5) describe the conformational dynamics (conformation change), and the bond angles γ = ∠(C3−N4−C5) and ε = ∠(N4−C5−S6) dominate the molecular dynamics (conformer flexibi...

We report the rotational spectrum of one conformer of the tetramer of difluoromethane (CH2F2)4 (the first pure rotational spectrum of a tetramer of an asymmetric rotor), and describe the network of weak hydrogen bonds which connect the four subunits.

(1)H and (13)C NMR spectra of allyl isothiocyanate (AITC) were measured, and the exchange dynamics were studied to explain the near-silence of the ITC carbon in (13)C NMR spectra. The dihedral angles α = ∠(C1-C2-C3-N4) and β = ∠(C2-C3-N4-C5) describe the conformational dynamics (conformation change), and the bond angles γ = ∠(C3-N4-C5) and ε = ∠(N4-C5-S6) dominate the molecular dynamics (confor...

Electro-laryngeal (EL) speech has poor intelligibility and naturalness, which hampers the popular use of electro-larynx. Voice conversion (VC) can enhance EL speech. However, if to be enhanced is with complicated tone variation rules in Mandarin, enhancement will less effective. This because source (Mandarin speech) target (normal are not strictly parallel. We propose using cycle-consistent gen...

Equilibrium structures and the respective binding energies of acetic acid monohydrates and dihydrates have been determined by density-functional theory calculations with different basis sets, including 6-31+G(3d,p), 6-311++G(d,p), and 6-311++G(3df,3pd). Given that the C=O and OH groups in acetic acid provide the predominant hydrogen-bonding interactions with water, six stable conformer structur...