Natural bond orbital (NBO) population analysis and non-linear optical (NLO) properties of 2-(azepan-1-yl(naphthalen-1-yl)methyl)phenol

ULAŞ, Yeliz

doi:10.32571/ijct.751001

Natural bond orbital (NBO) population analysis and non-linear optical (NLO) properties of 2-(azepan-1-yl(naphthalen-1-yl)methyl)phenol

Yeliz ULAŞ (Bursa Uludağ Üniversitesi, Fen-Edebiyat Fakültesi, Kimya Bölümü, Bursa, Türkiye)

International Journal of Chemistry and Technology (IJCT)

2 2

Yıl: 2020 Cilt: 4 Sayı: 2 Sayfa Aralığı: 138 - 145 Metin Dili: İngilizce DOI: 10.32571/ijct.751001 İndeks Tarihi: 29-07-2022

Natural bond orbital (NBO) population analysis and non-linear optical (NLO) properties of 2-(azepan-1-yl(naphthalen-1-yl)methyl)phenol

Öz:

All electronic properties of 2-(Azepan-1-yl (naphthalen-1-yl) methyl) phenol compound were investigated using the density functional theory (DFT) B3LYP method and 6-311 G(d, p) set. Natural bond orbital (NBO) analysis was used to learn the intermolecular and intermolecular binding interaction. Electron distribution was determined by natural population analysis. Nonlinear optical properties (dipole moment μ, polarizability α, and hyperpolarizability ) were investigated to determine the optical properties of the compound. Also, the effect of temperature on thermodynamic parameters (capacity, molar entropy, enthalpy) was reported.

Anahtar Kelime: NLO alkylaminophenol NBO DFT

2- (Azepan-1-il (naftalen-1-il) metil) fenolün doğal bağ orbital (NBO) popülasyon analizi ve doğrusal olmayan optik (NLO) özellikleri

Öz:

2-(Azepan-1-il (naftalin-1-il) metil) fenol bileşiğinin tüm elektronik özellikleri yoğunluk fonksiyonel teori (DFT) B3LYP yöntemi ve 6-311 G (d, p) seti kullanılarak araştırıldı. Moleküller arası ve moleküller arası bağlanma etkileşimini öğrenmek için doğal bağ orbital (NBO) analizi kullanıldı. Elektron dağılımı doğal popülasyon analizi ile belirlendi. Bileşiğin optik özelliklerini belirlemek için doğrusal olmayan optik özellikler (dipol moment μ, polarizabilite α, ve hiperpolarizabilite )) incelendi. Ayrıca, sıcaklığın termodinamik parametreler (kapasite, molar entropi, entalpi) üzerindeki etkisi rapor edildi.

Anahtar Kelime:

Belge Türü: Makale Makale Türü: Araştırma Makalesi Erişim Türü: Erişime Açık

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APA	ULAŞ Y (2020). Natural bond orbital (NBO) population analysis and non-linear optical (NLO) properties of 2-(azepan-1-yl(naphthalen-1-yl)methyl)phenol. , 138 - 145. 10.32571/ijct.751001
Chicago	ULAŞ Yeliz Natural bond orbital (NBO) population analysis and non-linear optical (NLO) properties of 2-(azepan-1-yl(naphthalen-1-yl)methyl)phenol. (2020): 138 - 145. 10.32571/ijct.751001
MLA	ULAŞ Yeliz Natural bond orbital (NBO) population analysis and non-linear optical (NLO) properties of 2-(azepan-1-yl(naphthalen-1-yl)methyl)phenol. , 2020, ss.138 - 145. 10.32571/ijct.751001
AMA	ULAŞ Y Natural bond orbital (NBO) population analysis and non-linear optical (NLO) properties of 2-(azepan-1-yl(naphthalen-1-yl)methyl)phenol. . 2020; 138 - 145. 10.32571/ijct.751001
Vancouver	ULAŞ Y Natural bond orbital (NBO) population analysis and non-linear optical (NLO) properties of 2-(azepan-1-yl(naphthalen-1-yl)methyl)phenol. . 2020; 138 - 145. 10.32571/ijct.751001
IEEE	ULAŞ Y "Natural bond orbital (NBO) population analysis and non-linear optical (NLO) properties of 2-(azepan-1-yl(naphthalen-1-yl)methyl)phenol." , ss.138 - 145, 2020. 10.32571/ijct.751001
ISNAD	ULAŞ, Yeliz. "Natural bond orbital (NBO) population analysis and non-linear optical (NLO) properties of 2-(azepan-1-yl(naphthalen-1-yl)methyl)phenol". (2020), 138-145. https://doi.org/10.32571/ijct.751001

APA	ULAŞ Y (2020). Natural bond orbital (NBO) population analysis and non-linear optical (NLO) properties of 2-(azepan-1-yl(naphthalen-1-yl)methyl)phenol. International Journal of Chemistry and Technology (IJCT), 4(2), 138 - 145. 10.32571/ijct.751001
Chicago	ULAŞ Yeliz Natural bond orbital (NBO) population analysis and non-linear optical (NLO) properties of 2-(azepan-1-yl(naphthalen-1-yl)methyl)phenol. International Journal of Chemistry and Technology (IJCT) 4, no.2 (2020): 138 - 145. 10.32571/ijct.751001
MLA	ULAŞ Yeliz Natural bond orbital (NBO) population analysis and non-linear optical (NLO) properties of 2-(azepan-1-yl(naphthalen-1-yl)methyl)phenol. International Journal of Chemistry and Technology (IJCT), vol.4, no.2, 2020, ss.138 - 145. 10.32571/ijct.751001
AMA	ULAŞ Y Natural bond orbital (NBO) population analysis and non-linear optical (NLO) properties of 2-(azepan-1-yl(naphthalen-1-yl)methyl)phenol. International Journal of Chemistry and Technology (IJCT). 2020; 4(2): 138 - 145. 10.32571/ijct.751001
Vancouver	ULAŞ Y Natural bond orbital (NBO) population analysis and non-linear optical (NLO) properties of 2-(azepan-1-yl(naphthalen-1-yl)methyl)phenol. International Journal of Chemistry and Technology (IJCT). 2020; 4(2): 138 - 145. 10.32571/ijct.751001
IEEE	ULAŞ Y "Natural bond orbital (NBO) population analysis and non-linear optical (NLO) properties of 2-(azepan-1-yl(naphthalen-1-yl)methyl)phenol." International Journal of Chemistry and Technology (IJCT), 4, ss.138 - 145, 2020. 10.32571/ijct.751001
ISNAD	ULAŞ, Yeliz. "Natural bond orbital (NBO) population analysis and non-linear optical (NLO) properties of 2-(azepan-1-yl(naphthalen-1-yl)methyl)phenol". International Journal of Chemistry and Technology (IJCT) 4/2 (2020), 138-145. https://doi.org/10.32571/ijct.751001