DFT study of the interactions between thiophene-based corrosion inhibitors and an Fe4 cluster

Journal of Molecular Modeling - Tập 23 Số 9 - 2017
Duy Quang Dao1, Dinh Hieu Truong2, Thong Le Minh Pham1, Dinh Tuan3, Pham Cam Nam4, I.B. Obot5
1Institute of Research and Development, Duy Tan University, 03 Quang Trung, Danang, Viet Nam
2Department of Chemistry, Hue University of Education, 34 Le Loi, Hue, Viet Nam
3Department of Chemistry, Hue University of Sciences, Hue University 77, Le Thanh Tong, Hue, Viet Nam
4The University of Danang—Danang University of Science and Technology, 54 Nguyen Luong Bang, Lien Chieu, Danang, Viet Nam
5Centre of Research Excellence in Corrosion, King Fahd University of Petroleum and Minerals, Dhahran, 31261, Kingdom of Saudi Arabia

Tóm tắt

Từ khóa


Tài liệu tham khảo

Daoud D, Douadi T, Hamani H, Chafaa S, Al-Noaimi M (2015) Corros Sci 94:21

Fouda AS (1986) Monatsh Chem 117:159

Benabdellah M, Aouniti A, Dafali A, Hammouti B, Benkaddour M, Yahyi A, Ettouhami A (2006) Appl Surf Sci 252:8341

Bouklah M, Hammouti B, Aouniti A, Benhadda T (2004) Prog Org Coat 49:225

Gece G (2013) Mater Corros 64:940

Obot IB, Gasem ZM (2014) Corros Sci 83:359

Ansari KR, Quraishi MA, Singh A, Ramkumar S, Obote IB (2016) RSC Adv 6:24130

Taylor CD, Marcus P (2015) Molecular modeling of corrosion processes: scientific development and engineering applications. Wiley, Hoboken

Ma H, Chen S, Liu Z, Sun Y (2006) J Mol Struct THEOCHEM 774:19

Turcio-Ortega D, Pandiyan T, Cruz J, Garcia-Ochoa E (2007) J Phys Chem C 111:9853

Roque JM, Pandiyan T, Cruz J, García-Ochoa E (2008) Corros Sci 50:614

Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MAA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery Jr JA, Peralta JE, Ogliaro F, Bearpark MJ, Heyd J, Brothers EN, Kudin KN, Staroverov VN, Kobayashi R, Normand J, Raghavachari K, Rendell AP, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam NJ, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas Ö, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2015) Gaussian 09 E.01. Gaussian, Inc., Wallingford

Johnson III RD (2016) NIST Computational Chemistry Comparison and Benchmark Database. NIST Standard Reference Database Number 101, Release 18. http://cccbdb.nist.gov/

Koopmans T (1934) Physica 1:104

Chermette H (1999) J Comput Chem 20:129

Parr RG, Pearson RG (1983) J Am Chem Soc 105:7512

Pearson RG (1987) J Chem Educ 64:561

Yang W, Parr RG (1985) Proc Natl Acad Sci U S A 82:6723

Parr RG, Szentpály LV, Liu S (1999) J Am Chem Soc 121:1922

Yang W, Mortier WJ (1986) J Am Chem Soc 108:5708

Lu T, Chen F (2012) J Comput Chem 33:580

Becke AD (1993) J Chem Phys 98:5648

Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785

Glendening ED, Landis CR, Weinhold F (2012) Wiley Interdiscip Rev Comput Mol Sci 2:1

Herzberg G (1991) Molecular spectra and molecular structure: electronic spectra and electronic structure of polyatomic molecules. Krieger, Malabar

Gece G, Bilgiç S (2009) Corros Sci 51:1876

Linstrom PJ, Mallard WG (eds)(2015) NIST Chemistry WebBook. http://webbook.nist.gov/chemistry/

Pearson RG (1963) J Am Chem Soc 85:3533

Camacho RL, Montiel E, Jayanthi N, Pandiyan T, Cruz J (2010) Chem Phys Lett 485:142

Kovačević N, Kokalj A (2012) Mater Chem Phys 137:331