Proučavanje konformacije i kristalne strukture odabranih derivata cikloheksan-5-spirohidantoina

Abstract

Derivat cikloheksan-5-spirohidantoina (Slika 1) je sintetisan, određena je njegova kristalna struktura i urađena kvantno-hemijska analiza. Kristalno pakovanje grade mreže supramolekulskih R6 4 (32) prstenova postavljenih međusobno paralelno, pri čemu se formiraju linearni kanali. Određene su vrednosti energije intermolekulskih interakcija za različite dimerne motive dobijene iz kristalne strukture. Uzimajući u razmatranje prethodno strukturno okarakterisane srodne spirohidantoine [1], dobijena je serija jedinjenja koja je omogućila procenu uticaja supstituenata na njihovu molekulsku i kristalnu strukturu.

A spirohydantoin derivative (Figure 1) was synthesized and its crystal structure was determined by single crystal X-ray diffraction and analysed by DFT calculations. The crystal packing is made of supramolecular nets of R6 4 (32) rings linked together to form stacks that enclose linear channels. The intermolecular interaction energies are quantified for various dimeric motifs. By including the previously reported structurally-related spirohydantoins [1], we created a set of compounds that enabled us to evaluate substituent effects on both molecular and crystal structures.