Mole cular str ucture an d resonan ce interactions effects on NMR tensors and NQR frequencies of halluci nogenic a nalogues

ȕ-Car oline alkaloids such as h armine [C۱ ۳H۱۲N۲O] an d harmaline [C۱۳H۱۴N۲ O] (see Fig.۱) are natural products which are available in a wide range of medicinal plants [۱]. They po ssess differ ent biologic al natures such as hypotensive, hall ucinogenic o r antimicrobial activitie s [۲]. Researchers demo nstrated that harmine and other B-Carbolines i nterfere the action of re active oxygen species, protecting the nervous system and that this behavior is due to their antioxidative properties [۳]. Many researchesw ere perfor med by sp ectrophoto metric techniques for an alysis and separation of ȕ-Carboline alkaloids [۴-۶]. Unfortunately , the affective ab initio studies on the interest ed structure s have not p erformed yet. In this study, with the objecti ve of understanding further the structural facts of hallucinogenic new comp ounds, we modeled two harmine an d harmaline structures using DFT methods. The basic intere st of the pre sent study is to investigate the effects of partial structural differences and resona nce interactions on the NMR chemical shieldin g and EFG tensors at th e site of nitrogen nuclei and finally NBO interpretation of structural factors.

کلیدواژه ها:

Harm ine ، Harmaline ، NQR parameters ، N MR tensor s ، NBO inter pretation