Intermolecular complexes of halocyclopropenone derivatives with the hypohalous acids HOF, HOCl, HOBr, and HOI

Dariush MIRZAEI; Abedien ZABARDASTI; Yaghoub MANSOURPANAH

Makale detayları

Intermolecular complexes of halocyclopropenone derivatives with the hypohalous acids HOF, HOCl, HOBr, and HOI

Yazarlar:

Dariush MIRZAEI | Abedien ZABARDASTI | Yaghoub MANSOURPANAH

Yayıncı:

TUBITAK

Ana Başlıklar:

Uygulamalı fizik

Dergi:

Turkish Journal of Chemistry 2019 Vol.43 Issue 2, pp.651-662

Belge Tipi:

Makale

Yayın Tarihi:

3/2019

Belge Dili:

İngilizce

Document ID (Org No.):

2000725819

Sıklık:

İki Aylık

eISSN:

1303-6130

pISSN:

1300-0527

Özet:

 

The intermolecular interactions between   halocyclopropenone derivatives (HC33_{3}OX; X === I, Br, Cl, and F) and   hypohalous acids (HOY; Y === I, Br, Cl, and F) were studied via the MP2   method utilizing the aug-cc-pVTZ and aug-cc-pVTZ(-PP) basis sets. The three   types of complexes were hydrogen bonds, halogen bonds, and complexes   containing both hydrogen and halogen bonds. The results obtained indicated   that interactions in the Type 1 complexes were stronger than those in Types   2 and 3. The H-O bonds revealed red shifts with complex formation in Types   1 and 2. The O-Y bonds displayed red shifts in the Type 3 and blue shifts   in the Type 2 structures. Molecular electrostatic potential, quantum theory   of atoms in molecules, and natural bond orbital methodologies were used to   analyze these interactions.

Makale detayları

Intermolecular complexes of halocyclopropenone derivatives with the hypohalous acids HOF, HOCl, HOBr, and HOI

Yazarlar: Dariush MIRZAEI | Abedien ZABARDASTI | Yaghoub MANSOURPANAH

Yayıncı: TUBITAK

Ana Başlıklar: Uygulamalı fizik

Dergi: Turkish Journal of Chemistry 2019 Vol.43 Issue 2, pp.651-662

Belge Tipi: Makale

Yayın Tarihi: 3/2019

Belge Dili: İngilizce

Document ID (Org No.): 2000725819

Sıklık: İki Aylık

eISSN: 1303-6130

pISSN: 1300-0527

Sayı

Yazarlar:

Dariush MIRZAEI | Abedien ZABARDASTI | Yaghoub MANSOURPANAH

Yayıncı:

TUBITAK

Ana Başlıklar:

Uygulamalı fizik

Dergi:

Turkish Journal of Chemistry 2019 Vol.43 Issue 2, pp.651-662

Belge Tipi:

Makale

Yayın Tarihi:

3/2019

Belge Dili:

İngilizce

Document ID (Org No.):

2000725819

Sıklık:

İki Aylık

eISSN:

1303-6130

pISSN:

1300-0527