Theoretical Investigation of 1H and 13C NMR Spectra of Diethanol Amine Dithiocarbamate RAFT Agent

Abstract

In this study, quantum chemical studies of diethanolamine dithiocarbamate (DADC) RAFT compound were carried out. For this purpose, the composite was optimized by using the DFT / B3LYP method 6-311G and the B3PW91 method SDD basis set. By using the optimized structure obtained according to the GIAO method, 1H and 13C NMR chemical shift values in the gas phase were calculated. According to the results obtained, it was seen that the theoretical data were coherent with the experimental data. In addition, in the theoretical part of the study, the FT-IR frequency values of the compound synthesized by using the same methods and basic set were compared experimentally and theoretically. In addition, the structure details and analysis of molecules, electronic properties such as HOMO and LUMO energies, molecular electrostatic potential (MEP) and thermodynamic properties have been performed. The electric dipole moment (μ) and the initial hyperpolarizability (β) values of the studied molecule were calculated by using ab initio quantum mechanical calculations. In addition, the calculated results show that the (DADC) molecule can have nonlinear optical (NLO) behavior with nonzero values. Neutral Band Orbital (NBO) analysis has been calculated with DFT / B3PW91/SDD basis set.

Keywords

• GIAO
• DFT
• NLO
• DADC
• ab-initio

Dietanol Amin Ditiyokarbamat RAFT Ajanının 1H ve 13C NMR Spektrumlarının Teorik İncelenmesi

Abstract

Bu çalışmada, dietanolamin ditiyokarbamat RAFT bileşiğinin quantum kimyasal çalışmları yapılmıştır. Bu amaçla, bileşik DFT / B3LYP metodunun 6-311G ve B3PW91 metodunun SDD temel seti kullanılarak optimize edildi. GIAO yöntemine göre elde edilen optimize yapı kullanılarak gaz fazında 1H ve 13C NMR kimyasal kayma değerleri hesaplanmıştır. Elde edilen sonuçlara göre teorik verilerin deneysel verilerle uyumlu olduğu görülmüştür. Ayrıca çalışmanın teorik kısmında aynı yöntemler ve temel set kullanılarak sentezlenen bileşiğin FT-IR frekans değerleri deneysel ve teorik olarak karşılaştırılmıştr. Ayrıca molekülerin yapı detayları ve analizi, HOMO ve LUMO enerjileri gibi elektronik özellikler, moleküler elektrostatik potansiyel (MEP) ve termodinamik özellikler gerçekleştirilmiştir. İncelenen molekülün elektrik dipol momenti (μ) ve ilk hiperpolarize edilebilirliği (β), ab initio kuantum mekanik hesaplamalar kullanılarak tahmin edildi. Ayrıca hesaplanan sonuçlar dietanol amin dithiocarbamate (DADC) molekülünün sıfır olmayan değerlerle doğrusal olmayan optik (NLO) davranışa sahip olabileceğini göstermektedir. DADC Mulliken atomik yükleri hesaplandı. Nötral Band Orbital (NBO) analysis DFT / B3PW91/SDD temel seti hesaplanmıştır.

Keywords

• GIAO
• DFT
• NLO
• DADC
• ab-initio

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