dft-gga method of perdew-burke-ernzerhof (pbe) is used with aug-cc-pvtz, 6-311++g**, and def2-tzvp large basis sets to study the hydrogen bond interactions between oxygen lone pair as a donor electron with hydrogen atom connected to the aniline’s nitrogen as an electron acceptor (h2o···hnh-ph), and nitrogen lone pair with hydrogen of water molecule (ph-h2n···hoh), both in the gas phase. in some...

 Ab initio calculations were employed to investigate nitrogen inversion as a configuration change that can supply an infinitely useful switchable control mechanism for some <span style="letter-sp...

MNDO semi-empirical SCF MO calculations are used to study the pyramidal nitrogen atom inversion and configurational equilibria in the title compounds.

     The simplest and fastest way of producing an acceptable and accurate cast is by adopting the two-pour or inversion method. This process is slightly cumbersome and messy due to difficulty of access. A much more efficient, easy and artistic way of accomplishing it is described by adopting a Rotating Cake Icing Table with a Silicone Baking Mat on top as an autoclavable non-stick barrier.    

Diastereomeric oxazolinylaziridines (R,R)-9 and (R,S)-9 have been regioselectively lithiated at the α-position with respect to the oxazolinyl ring. The resulting aziridinyllithium compounds proved to be chemically and configurationally stable under the experimental conditions used, thus furnishing, upon trapping with electrophiles, chiral 2,2-disubstituted aziridines, in contrast to the corresp...

Planarity of the XC(=)NHY linkage has been investigated in unprecedented detail in a number of relatively simple compounds, including formamide (X = Y = H), acetamide (X = CH3, Y = H), urea (X = NH2, Y = H), carbamic acid (X = OH, Y = H), and methyl carbamate (X = OCH3, Y = H). Reliable estimates of the equilibrium structures of formamide, cyanamide, acetamide, urea, carbamic acid, methylamine,...