✍ Scribed by Gra�a, Ana M.; Mosquera, Ricardo A.
No coin nor oath required. For personal study only.
The properties of various atomic groups of molecules containing Ž . Ž . a carbonyl unit X COY consisting of an ester Y s OR or amide function Ž . Ž Y s NH R in different molecular environments X s H, Me, Et, OH, OMe, . NH , NHMe, F, Cl , as well as their influence on the properties of the alkyl 2 Ž . chain R s C H in the molecule, were analyzed by use of the theory of atoms 8 17
Ž . in molecules AIM . To this end, the main atomic and bond properties for each atom in 18 carbonyl compounds of the aforementioned types were determined on the basis of 6-31qqG UU rr6-31G U wave functions. The properties of the C and O atoms in the carbonyl group, and those of their bonds, are directly related to the nature and electronegativity of the X substituent and to the character of the Y group. The nature of the C-Y bond and the properties of the Y group are also dependent on the proximity of the X group. Based on the precision Ž . with which integrated properties were determined, assessed by L ⍀ , the properties of the methylene groups of the R chain located in ␣ and  with respect to Y are essentially dependent on the nature of Y and, to a lesser extent, on that of X. The methylene group in ␥ with respect to Y exhibits a dependence on the nature of the latter that vanishes in more distinct groups; therefore, the methylene in can be assimilated to one in an alkane.
📜 SIMILAR VOLUMES
## Abstract An analytic potential energy function is proposed and applied to evaluate the amide–amide and amide–water hydrogen‐bonding interaction energies in peptides. The parameters in the analytic function are derived from fitting to the potential energy curves of 10 hydrogen‐bonded training dim
Non-Linear Optical Properties of Squarate Esters and Amides. -Among the title compounds, e.g. ester (I), amide (II) and diamide (III), the latter ones have intrinsic quadratic non-linear optical activity and transparency high enough for them to be technically useful materials for second harmonic ge