Anti and gauche conformers of an inorganic butane analogue, NH3BH2NH2BH3.
نویسندگان
چکیده
The crystal structures of an inorganic butane analogue, NH(3)BH(2)NH(2)BH(3) (DDAB), were determined using single crystal X-ray diffraction, revealing both anti and gauche conformations. The anti conformation is stabilized by intermolecular dihydrogen bonds in the crystal whereas two gauche conformations of DDAB observed in its 18-crown-6 adducts are stabilized by an intramolecular dihydrogen bond. The two gauche conformations show rotational isomerization but whether they are a pair of enantiomers is yet to be defined.
منابع مشابه
Solvent effect investigation on the Conformational behaviors of 1-fluoro-N, N-dimethylmethanamine and analogs containing P, As atoms
NBO analysis, hybrid density functional theory (B3LYP/6-311+G**) based methods were used to study the anomeric effects (AE), Stereoelectronic interactions, dipole-dipole interactions on the conformational properties of 1-Fluoro-N, N-dimethylmethanamine (1) and phosphorus (2) and arsenic (3) analogues.Moreover, relationships between stability of the anti-conformations of 1-Fluoro-N, N-dimethylme...
متن کاملQuantum chemical analysis of the energetics of the anti and gauche conformers of ethanol
Ethanol displays two stable conformers, the classic anti (or trans) form and a gauche conformation in which the hydroxyl hydrogen points toward one of the methyl hydrogens. Surprisingly, the two forms have nearly equal energies, and in the vapor phase the gauche form predominates because of its twofold degeneracy. An analysis of the energetics of these conformers based on natural bond orbital a...
متن کاملThe origin of the generalized anomeric effect: possibility of CH/n and CH/pi hydrogen bonds.
Ab initio MO calculations were carried out at the MP4/6-311++G(3df,3pd)//MP2/6-311++G(3df,3pd) level to investigate the conformational Gibbs energy of a series of methyl ethers CH(3)O-CH(2)-X (X=OH, OCH(3), F, Cl, Br, CN, C triple bond CH, C(6)H(5), CHO). It was found that the Gibbs energy of the gauche conformers is lower in every case than that of the corresponding anti conformers. In the mor...
متن کاملConformational analysis of N- and C-terminally protected tripeptide model glycyl-isoleucine-glycyl: An ab initio and DFT study
An ab initio and density functional theory (DFT) study about conformational analysis of tripeptide model HCO−GLY−L−ILE−GLY−NH2 is presented. The tripeptide was scanned about initial, central, and final residues, separately while for every scanning procedure the two other residues had been kept in the β conformation and side chain (SC) dihedral angles were maintained on the gauche− (g‾) state (χ...
متن کاملSpectra and structure of silicon containing compounds. XXXI. Raman and infrared spectra, conformational stability, ab initio calculations, and vibrational assignment of ethyl bromosilane and ethyl bromosilane-Si-d2
The infrared spectra of ethyl bromosilane, CH3CH2SiH2Br and the Si-d2 isotopomer, were recorded in the vapor, amorphous and the crystalline solid phases in the range 4000–400 cm. The mid-infrared spectra of the ‘light’ compound, isolated at 4.8 K in the argon and the nitrogen matrices were also observed. Raman spectra of the liquids were recorded at various temperatures between 298 and 218 K, a...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
- Chemical communications
دوره 48 64 شماره
صفحات -
تاریخ انتشار 2012