(HNO3)...(X)m (X=H2O, CH3Oh ve m=1-2) moleküler kümelerinin hidrojen bağı özelliklerinin teorik olarak incelenmesi
Küçük Resim Yok
Tarih
2016
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Karabük Üniversitesi
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
Hidrojen bağı ile bağlanan moleküler kümeler bilim dünyasının aktif çalışma konularından birisidir. Hidrojen bağının bir ölçüsü olan kooperatif etki iki veya daha fazla molekül içeren hidrojen bağlı sistemlere önemli katkı sağlamaktadır. Bu tür etki yalnızca enerjiyi artırmakla kalmaz aynı zamanda kümenin dipol momentini ve titreşim frekansınıda değiştirir. Çalışmanın amacı, (HNO3)...(X)m (X=H2O, CH3OH ve m=1-2) moleküler kümelerinin hidrojen bağı özelliklerini enerji, yapısal, spektroskopik ve topolojik açıdan incelemektir. Ayrıca nitrik asidin metanol ile su moleküler kümeleri içindeki davranışlarını karşılaştırmaktır. Kuantum mekaniksel hesaplamalar için Gaussian03 paket programı ve elektriksel parametlerin hesabı için ise AIMAll paket programı kullanılmıştır. Yapılan karşılaştırmalar sonucunda nitrik asidin metanol moleküler kümeleri ile yaptığı hidrojen bağının su ile yaptığından daha kuvvetli olduğu bulunmuştur. Ayrıca hem nitrik asit-metanol hemde nitrik asit-su moleküler kümeleri için en kuvvetli hidrojen bağı ve en yüksek kooperatif etkisi nitrik asidin proton verici olarak davrandığı yapılar için gözlenmiştir.
Molecular clusters, which connected with hydrogen bonded, is one of the active working areas in science world. Cooperative effect, which is a measure of the hydrogen bond, provides significant contribution to contain two or more molecule hydrogen bonded systems. This kind effect not only increases energy but also changes the cluster of dipole moment and vibration frequency. The aim of the work is to investigate hydrogen bond property of the (HNO3)...(X)m (X=H2O, CH3OH and m=1-2) molecular clusters in terms of energy, structural, spectroscopic and topological. Besides, it also aims to compare nitric acid's behaviours in methanol and water molecular clusters. Gaussian03 software package was used for quantum mechanical calculations and AIMAll software package was used for the calculations of electrical parameters. As a result of the comparisons, it was found out that nitric acid's hydrogen bond made with methanol molecular clusters are stronger than water molecular clusters. Besides, the strongest hydrogen bond and the highest cooperative effect for nitric acid's to act as proton donor were observed both for nitric acid-methanol and nitric acid-water molecular clusters.
Molecular clusters, which connected with hydrogen bonded, is one of the active working areas in science world. Cooperative effect, which is a measure of the hydrogen bond, provides significant contribution to contain two or more molecule hydrogen bonded systems. This kind effect not only increases energy but also changes the cluster of dipole moment and vibration frequency. The aim of the work is to investigate hydrogen bond property of the (HNO3)...(X)m (X=H2O, CH3OH and m=1-2) molecular clusters in terms of energy, structural, spectroscopic and topological. Besides, it also aims to compare nitric acid's behaviours in methanol and water molecular clusters. Gaussian03 software package was used for quantum mechanical calculations and AIMAll software package was used for the calculations of electrical parameters. As a result of the comparisons, it was found out that nitric acid's hydrogen bond made with methanol molecular clusters are stronger than water molecular clusters. Besides, the strongest hydrogen bond and the highest cooperative effect for nitric acid's to act as proton donor were observed both for nitric acid-methanol and nitric acid-water molecular clusters.
Açıklama
Fen Bilimleri Enstitüsü, Kimya Ana Bilim Dalı
Anahtar Kelimeler
Kimya, Chemistry
