Computational Investigations on IR, UV-VIS and NMR Spectra of Copper(II) Phenanthroline Complexes with DFT Method

Yıl 2017, Cilt: 38 Sayı: 4, 661 - 673, 08.12.2017

Koray Sayın

https://doi.org/10.17776/csj.349259

Cited By: 1

Öz

Computational investigations were done on two Cu(II) complexes. There is
no any data or spectral results of them in literature. In this paper, B3LYP one
of the hybrid DFT functions was selected for mentioned complexes. Optimized
structures, IR, UV-VIS and NMR spectrum of studied complexes were calculated
and were calculated and examined in detail. Additionally, molecular electrostatic
potential (MEP) maps, MEP contours and single occupied molecular orbitals
(SOMO) were analyzed. Interaction energies between ligands and the metal atom,
formation enthalpies and formation Gibbs free energies were investigated.
Geometric structure and structural parameters were determined by computational
techniques and the structures were supported by spectral analyses. The most
reactive regions of mentioned complexes were determined by MEP maps and MEP
contours.

Anahtar Kelimeler

Cu(II) complexes, DFT studies, Spectral Studies, MEP mapss

DFT Yöntemi ile Bakır(II) Fenantrolin Komplekslerinin IR, UV-VIS ve NMR Spektrumları Üzerine Hesaplamalı Araştırmalar

Öz

İki Cu(II) kompleksleri üzerine hesapsal
araştırmalar yapıldı. Literatürde, bu kompleksler hakkında herhangi bir bilgi
yada spektral sonuçlar yoktur. Bu çalışmada, hibrit DFT fonksiyonellerinden
biri olan B3LYP söz konusu komplekslerin hesaplarında kullanıldı. Söz konusu
komplekslerin optimize yapıları hesaplandı ve IR, UV-VIS ve NMR spektrumları
hesaplandı ve detaylı bir şekilde incelendi. İlaveten, doğrusal olmayan optik
özellikler, moleküler elektrostatik potansiyel (MEP) haritaları, MEP konturları
ve tek dolu moleküler orbitalleri analiz edildi. Ligand ve metal atom
arasındaki etkileşim enerjileri, oluşum entalpileri ve Gibbs serbest enerjisi
araştırıldı. Geometrik yapı ve yapısal parametreler hesapsal tekniklerle
belirlendi ve komplekslerin yapıları spektral analizler ile desteklendi. Söz
konusu komplekslerin en aktif bölgeleri MEP haritaları ve MEP kontorları ile
belirlendi.

Anahtar Kelimeler

Cu(II) kompleksleri, DFT çalışması, Spektral çalışma, MEP haritası

Kaynakça

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