Theoretical Investigation on the Replacement of CH Groups by N Atoms in Caged Structure (CH)₈

Abstract

A molecular design was performed for the caged molecule (CH)8: the replacement of CH groups by N atoms to increase the content of N as well as reduce the content of H. A series of caged molecules were obtained: (CH)xN(8-x) (0 < or = n < or = 8). The studied aspects are as follows: (i) molecular geometries and electronic structures, (ii) the analysis of the electronic structure using natural bond orbital (NBO) and atoms in molecules (AIM), and (iii) some physicochemical properties of studied molecules, such as the dipole moments, IR vibrational spectra, NMR chemical shifts, heats of formation, and relative specific impulses, were provided. Our studies show that these molecules should be a kind of potential and novel energetic material. Our work provides some useful information for the experimental study of these molecules. The effect of the substitution of N atoms for CH groups on the properties of this kind of caged molecule is presented.

Structure of Polynitrogen Clusters Encapsulated in C60: A Density Functional Study

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Ultrasensitive Detection of Human Chorionic Gonadotropin Using Frequency Locked Microtoroid Optical Resonators

“…20 Optical biosensors measure changes in absorption, refractive index, or light emission caused by analyte binding. These sensors typically rely on interferometry 21 , surface plasmon resonance 22,23 , photoluminescence [24][25][26][27] , or electrochemiluminescence 18 . These existing optical techniques are, however, less sensitive than mass spectrometry [13][14][15][21][22][23][24] and require multiple steps which can increase user error.…”

Cubanes in Medicinal Chemistry

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