References
- S. Kanshio, J. Pet. Sci. Eng. 184, 1–13 (2020). doi:10.1016/j.petrol.2019.106590106590.
- V. Litvinenko, Resources 9 (59), 1–22 (2020). doi:10.3390/resources9050059.
- R. Mülhaupt, Macromol. Chem. Phys. 214 (2), 159–174 (2012). doi:10.1002/macp.201200439
- M.S. Qureshi, A. Oasmaa, H. Pihkola, I. Deviatkin, A. Tenhunen, J. Mannila, H. Minkkinen, M. Pohjakallio and J. Laine-Ylijoki, J. Anal. Appl. Pyrolysis 152, 1–11 (2020). doi:10.1016/j.jaap.2020.104804104804.
- N. Sivaram, P. Gopal and D. Barik, Chapter 4 – Toxic Waste From Textile Industries (Woodhead Publishing, Cambridge, 2019).
- H. Wilkes and J. Schwarzbauer, in Handbook of Hydrocarbon and Lipid Microbiology, edited by Kenneth N. Timmis (Springer, Berlin, Heidelberg, 2010), pp. 1–48.
- B. Rybtchinski and D. Milstein, Angew. Chem. Int. Ed. 38 (7), 870–883 (1999). doi:10.1002/(ISSN)1521-3773
- I. Marek, A. Masarwa, P.O. Delaye and M. Leibeling, Angew. Chem. Int. Ed. 54 (2), 414–429 (2014). doi:10.1002/anie.201405067
- D.Y. Lee, B.S. Hong, E.G. Cho, H. Lee and C.H. Jun, J. Am. Chem. Soc. 125 (21), 6372–6373 (2003). doi:10.1021/ja034337n
- C. Kyung-Mi, E.A. Jo and C.H. Jun, Synlett 2009 (18), 2939–2942 (2009). doi:10.1055/s-0029-1218000
- Y. Gu, L. Ye, F. Lin, Y. Lin, T. Tang and L. Ma, Polymer 170, 24–30 (2019). doi:10.1016/j.polymer.2019.03.007
- Y.J. Park, B.I. Kwon, J.A. Ahn, H. Lee and C.H. Jun, J. Am. Chem. Soc. 126 (43), 13892–13893 (2004). doi:10.1021/ja045789i
- C.H. Jun, C.W. Huh and S.J. Na, Angew. Chem. Int. Ed. 37, 145–147 (1998). doi:10.1002/(ISSN)1521-3773
- Y. Zhou, C. Rao, S. Mai and Q. Song, J. Org. Chem. 81 (5), 2027–2034 (2016). doi:10.1021/acs.joc.5b02887
- K. Chen, G. Walker and N. Allinger, J. Mol. Struc.: THEOCHEM 490 (1–3), 87–107 (1999). doi:10.1016/S0166-1280(99)00079-2
- J.E. Huheey, J. Phys. Chem. 69 (10), 3284–3291 (1965). doi:10.1021/j100894a011
- L. Pauling, J. Am. Chem. Soc. 53 (4), 1367–1400 (1931). doi:10.1021/ja01355a027
- J.A. Pople and M. Gordon, J. Am. Chem. Soc. 89 (17), 4253–4261 (1967). doi:10.1021/ja00993a001
- M.T. Krygowski, Chem. Rev. 105 (10), 3482–3512 (2005). doi:10.1021/cr030081s
- D.T. Clark, J.N. Murrell and J.M. Tedder, J. Am. Chem. Soc. 1250–1253 (1963). doi:10.1039/jr9630001250
- O. Exner, J. Phys. Org. Chem. 12 (4), 265–274 (1999). doi:10.1002/(ISSN)1099-1395
- B.K. Mishra, S. Karthikeyan and V. Ramanathan, J. Chem. Theory Comput. 8 (6), 1935–1942 (2012). doi:10.1021/ct300100h
- D. Streets, Chem. Phys. Lett. 28 (4), 555–558 (1974). doi:10.1016/0009-2614(74)80103-X
- S. Marriott, W.F. Reynolds, R.W. Taft and R.D. Topsom, J. Org. Chem. 49 (6), 959–965 (1984). doi:10.1021/jo00180a002
- H. Ali, Reaction Mechanism in Organic Chemistry (S. Chand Publishing, New Delhi, India, 2016).
- A.M. James, C.J. Laconsay and J.M. Galbraith, J. Phys. Chem. A. 121 (27), 5190–5195 (2017). doi:10.1021/acs.jpca.7b02988
- I.V. Alabugin, G. dos Passos Gomes and M.A. Abdo, WIREs Comput. Mol. Sci. 9 (2), 1389–1455 (2018). doi:10.1002/wcms.1389.
- J.I.C. Wu and P. von Ragué Schleyer, Pure Appl. Chem. 85 (5), 921–940 (2013). doi:10.1351/PAC-CON-13-01-03
- K.B. Wiberg and P.R. Rablen, J. Am. Chem. Soc. 115 (2), 614–625 (1993). doi:10.1021/ja00055a034
- I.V. Alabugin, K.M. Gilmore and P.W. Peterson, Wiley Interdiscip. Rev. Comput. Mol. Sci. 1 (1), 109–141 (2011). doi:10.1002/wcms.v1.1
- T.M. Krygowski and S.J. Grabowski, Chem. Phys. Lett. 389 (1–3), 51–57 (2004). doi:10.1016/j.cplett.2004.03.061
- N.L. Allinger, L. Schäfer, K. Siam, V.J. Klimkowski and C.V. Alsenoy, J. Comput. Chem. 6 (5), 331–342 (1985). doi:10.1002/jcc.540060502
- G. Glockler, J. Chem. Phys. 21 (7), 1242–1248 (1953). doi:10.1063/1.1699175
- S.J. Grabowski, M.A. Walczak and T.M. Krygowski, Chem. Phys. Lett. 400 (4–6), 362–367 (2004). doi:10.1016/j.cplett.2004.10.130
- K.B. Wiberg, M.A. Murcko, K.E. Laidig and P.J. MacDougall, J. Phys. Chem. 94 (18), 6956–6959 (1990). doi:10.1021/j100381a008
- H. Lee, J.H. Baraban, R.W. Field and J.F. Stanton, J. Phys. Chem. A. 117, 11679–11683 (2013). doi:10.1021/jp400035a
- K.B. Wiberg and P.R. Rablen, J. Am. Chem. Soc. 115 (20), 9234–9242 (1993). doi:10.1021/ja00073a044
- K.B. Wiberg, C.M. Hadad, P.R. Rablen and J. Cioslowski, J. Am. Chem. Soc. 114 (22), 8644–8654 (1992). doi:10.1021/ja00048a044
- E.A. Carter and W.A. Goddard, J. Phys. Chem. 90 (6), 998–1001 (1986). doi:10.1021/j100278a006
- P. Furet, G. Hallak, R.L. Matcha and R. Fuchs, Can. J. Chem. 63, 2990–2994 (1985). doi:10.1139/v85-496
- N. Laurencelle and P.D. Pacey, J. Am. Chem. Soc. 115 (2), 625–631 (1993). doi:10.1021/ja00055a035
- M.W. Schmidt, P.N. Truong and M.S. Gordon, J. Am. Chem. Soc. 109, 5217–5227 (1987). doi:10.1021/ja00251a029
- O. Travnikova, S. Svensson, D. Céolin, Z. Bao and M.N. Piancastelli, Phys. Chem. Chem. Phys.11, 826–833 (2009). doi:10.1039/B805912H
- J. Berkowitz, C.A. Mayhew and B. Ru s˘ c˘ić, J. Chem. Phys. 88 (12), 7396–7404 (1988). doi:10.1063/1.454352
- K.B. Wiberg, R.F.W. Bader and C.D.H. Lau, J. Am. Chem. Soc. 109 (4), 1001–1012 (1987). doi:10.1021/ja00238a005
- J.D. Dill, A. Greenberg and J.F. Liebman, J. Am. Chem. Soc. 101 (23), 6814–6826 (1979). doi:10.1021/ja00517a005
- E. Ploshnik, D. Danovich, P.C. Hiberty and S. Shaik, J. Chem. Theory Comput. 7 (4), 955–968 (2011). doi:10.1021/ct100741b
- K.B. Wiberg and K.E. Laidig, J. Org. Chem. 57 (19), 5092–5101 (1992). doi:10.1021/jo00045a019
- O. Exner and S. Böhm, J. Comput. Chem. 25 (16), 1979–1986 (2004). doi:10.1002/jcc.v25:16
- H. Maskill, The Physical Basis of Organic Chemistry (Oxford Science Publications) (Oxford University Press, Oxford, England, 1986).
- G.R.S. de Freitas and C.L. Firme, J. Mol. Model 19 (12), 5267–5276 (2013). doi:10.1007/s00894-013-2022-6
- N. Jayakumar, P. Kolandaivel, N. Kuze, T. Sakasumi and O. Ohashi, J. Mol. Struct.: THEOCHEM 465 (2–3), 197–202 (1999). doi:10.1016/S0166-1280(98)00336-4
- I.V. Alabugin and S.B.M. Manoharan, J. Phys. Chem. A. 118 (20), 3663–3677 (2014). doi:10.1021/jp502472u
- I.V. Alabugin, M. Manoharan, S. Peabody and F. Weinhold, J. Am. Chem. Soc. 125 (19), 5973–5987 (2003). doi:10.1021/ja034656e
- I.V. Alabugin and M. Manoharan, J. Comput. Chem. 28 (1), 373–390 (2006). doi:10.1002/(ISSN)1096-987X
- R.G. Parr and R.G. Pearson, J. Am. Chem. Soc. 105 (26), 7512–7516 (1983). doi:10.1021/ja00364a005
- R.G. Pearson, J. Org. Chem. 54 (6), 1423–1430 (1989). doi:10.1021/jo00267a034
- Y. Apeloig, J. Chem. Soc. Chem. Comm. 1 (9), 396 (1981). doi:10.1039/c39810000396
- G.J. Martin, M.L. Martin and S. Odiot, Org. Magn. Reson. 7 (1), 2–17 (1975). doi:10.1002/(ISSN)1097-458X
- L.A. Curtiss and J.A. Pople, J. Chem. Phys. 88 (12), 7405–7409 (1988). doi:10.1063/1.454303
- J.E. Huheey, J. Org. Chem. 31 (7), 2365–2368 (1966). doi:10.1021/jo01345a067
- K.B. Wiberg, C.M. Hadad, T.J. LePage, C.M. Breneman and M.J. Frisch, J. Phys. Chem. 96 (2), 671–679 (1992). doi:10.1021/j100181a030
- M.D. Newton and W.N. Lipscomb, J. Am. Chem. Soc. 89 (17), 4261–4267 (1967). doi:10.1021/ja00993a002
- N. Muller and D.E. Pritchard, J. Chem. Phys. 31 (26), 1471–1476 (1959). doi:10.1063/1.1730638
- R. Trambarulo and W. Gordy, J. Chem. Phys. 18 (12), 1613–1616 (1950). doi:10.1063/1.1747549
- H.A. Bent, Chem. Rev. 61 (3), 275–311 (1961). doi:10.1021/cr60211a005
- H.D. Thomas, K. Chen and N.L. Allinger, J. Am. Chem. Soc. 116 (13), 5887–5897 (1994). doi:10.1021/ja00092a045
- S.W. Benson and M. Luria, J. Am. Chem. Soc. 97 (4), 704–709 (1975). doi:10.1021/ja00837a004
- D. Cremer and E. Kraka, Angew. Chem. Int. Ed. 23, 627–628 (1984). doi:10.1002/(ISSN)1521-3773
- D. Cremer, A. Wu, J.A. Larsson and E. Kraka, J. Mol. Model. 6, 396–412 (2000). doi:10.1007/PL00010739
- D. Cremer, J.A. Larsson and E. Kraka, in Theoretical and Computational Chemistry, edited by C. Parkanyi (Elsevier, Amsterdam, 1998), pp. 259–327.
- D. Cremer and E. Kraka, Croatica Chem. Acta. 57, 1259–1281 (1984).
- E. Kraka and D. Cremer, Rev. Proc. Quim. 39–42 (2012).
- R.F.W. Bader, T.H. Tang, Y. Tal and F.W. Biegler-Koenig, J. Am. Chem. Soc. 104 (4), 946–952 (1982). doi:10.1021/ja00368a004
- R.F.W. Bader, Atoms in Molecules: A Quantum Theory (Oxford University Press, Oxford, England, 1994).
- Z. Konkoli and D. Cremer, Int. J. Quantum Chem. 67, 1–9 (1998). doi:10.1002/(ISSN)1097-461X
- Z. Konkoli, J.A. Larsson and D. Cremer, Int. J. Quantum Chem. 67, 11–27 (1998). doi:10.1002/(ISSN)1097-461X
- W. Zou, R. Kalescky, E. Kraka and D. Cremer, J. Chem. Phys. 137, 1–11 (2012). doi:10.1063/1.4747339.
- E. Kraka, W. Zou and Y. Tao, WIREs: Comput. Mol. Sci. 10, 1–34 (2020). doi:10.1002/wcms.1480.
- W. Zou and D. Cremer, Chem. Eur. J. 22, 4087–4097 (2016). doi:10.1002/chem.v22.12
- Y. Tao, W. Zou, D. Cremer and E. Kraka, J. Phys. Chem. A. 121, 8086–8096 (2017). doi:10.1021/acs.jpca.7b08298
- R. Kalescky, E. Kraka and D. Cremer, Int. J. Quantum Chem. 114, 1060–1072 (2014). doi:10.1002/qua.v114.16
- R. Kalescky, W. Zou, E. Kraka and D. Cremer, J. Phys. Chem. A. 118, 1948–1963 (2014). doi:10.1021/jp4120628
- A. Humason, W. Zou and D. Cremer, J Phys Chem A. 119, 1666–1682 (2014). doi:10.1021/jp5082966
- A.A.A. Delgado, A. Humason, R. Kalescky, M. Freindorf and E. Kraka, Molecules 26 (4), 1–24 (2021). doi:10.3390/molecules26040950950.
- G.D. Purvis and R.J. Bartlett, J. Chem. Phys. 76 (4), 1910–1918 (1982). doi:10.1063/1.443164
- J.A. Pople, M. Head-Gordon and K. Raghavachari, J. Chem. Phys. 87 (10), 5968–5975 (1987). doi:10.1063/1.453520
- T.H. Dunning, J. Chem. Phys. 90 (2), 1007–1023 (1989). doi:10.1063/1.456153
- R.A. Kendall, T.H. Dunning and R.J. Harrison, J. Chem. Phys. 96, 6796–6806 (1992). doi:10.1063/1.462569
- J.F. Stanton, J. Gauss, L. Cheng, M.E. Harding, D.A. Matthews and P.G. Szalay, CFOUR, Coupled-Cluster Techniques for Computational Chemistry, A Quantum-Chemical Program Package. http://www.cfour.de (accessed Aug 10, 2019).
- D.A. Matthews, L. Cheng, M.E. Harding, F. Lipparini, S. Stopkowicz, T.C. Jagau, P.G. Szalay, J. Gauss and J.F. Stanton, J. Chem. Phys. 152 (21), 1–35 (2020). doi:10.1063/5.0004837214108.
- J. Gauss and J.F. Stanton, Chem. Phys. Lett. 276, 70–77 (1999). doi:10.1016/S0009-2614(97)88036-0
- J.F. Stanton and J. Gauss, Inter. Rev. Phys. Chem. 19, 61–95 (2000). doi:10.1080/014423500229864
- W. Zou, Y. Tao, M. Freindorf, M.Z. Makoś, N. Verma and E. Kraka, Local Vibrational Mode Analysis (LModeA) (Computational and Theoretical Chemistry Group (CATCO), Southern Methodist University, Dallas, TX, USA, 2020).
- E.B. Wilson, J.C. Decius and P.C. Cross, Molecular Vibrations. The Theory of Infrared and Raman Vibrational Spectra (McGraw-Hill, New York, 1955).
- Z. Konkoli and D. Cremer, Int. J. Quantum Chem. 67, 29–40 (1998). doi:10.1002/(ISSN)1097-461X
- Z. Konkoli, J.A. Larsson and D. Cremer, Int. J. Quantum Chem. 67, 41–55 (1998). doi:10.1002/(ISSN)1097-461X
- D. Cremer and E. Kraka, Curr. Org. Chem. 14, 1524–1560 (2010). doi:10.2174/138527210793563233
- E. Kraka, J.A. Larsson and D. Cremer, in Computational Spectroscopy, edited by J. Grunenberg (Wiley, New York, 2010), pp. 105–149.
- F. Weinhold and C.R. Landis, Valency and Bonding: A Natural Bond Orbital Donor-Acceptor Perspective (Cambridge University Press, Cambridge, England, 2005).
- A.E. Reed, L.A. Curtiss and F. Weinhold, Chem. Rev. 88 (6), 899–926 (1988). doi:10.1021/cr00088a005
- E.D. Glendening, J.K. Badenhoop, A.E. Reed, J.E. Carpenter, J.A. Bohmann, C.M. Morales, C.R. Landis and F. Weinhold, NBO6 2013, Theoretical Chemistry Institute, University of Wisconsin, Madison.
- T.A. Keith, TK Gristmill Software (aim.tkgristmill.com).
- E. Kraka and D. Cremer, in Theoretical Models of Chemical Bonding. The Concept of the Chemical Bond, Vol. 2 (Z.B. Maksic, ed., Springer Verlag, Berlin, Heidelberg, 1990), pp. 453–542.
- D. Setiawan, D. Sethio, D. Cremer and E. Kraka, Phys. Chem. Chem. Phys. 20 (1), 23913–23927 (2018). doi:10.1039/C8CP03843K
- C. Andrew, E.E. Etim, O.A. Ushie and G.P. Khanal, Chem. Sci. Trans. 7 (1), 77–82 (2018). doi:10.7598/cst2018.1432.
- G. Herzberg, Electronic Spectra and Electronic Structure of Polyatomic Molecules (Van Nostrand, New York, NY, 1966).
- J.A. Bell, Chemistry: A Project of the American Chemical Society (W H Freeman ‘I&’ CO, New York, NY, 2004).
- R. Kalescky, E. Kraka and D. Cremer, J. Phys. Chem. A. 117, 8981–8995 (2013). doi:10.1021/jp406200w
- M. Kaupp, D. Danovich and S. Shaik, Coord. Chem. Rev. 344, 355–362 (2017). doi:10.1016/j.ccr.2017.03.002
- M. Kaupp, B. Metz and H. Stoll, Angew. Chem. Int. Ed. 39 (24), 4607–4609 (2000). doi:10.1002/(ISSN)1521-3773
- D.S. Kemp and F. Vellaccio, Organic Chemistry (Worth Publishers, New York, NY, 1980).
- D. Banerjee, A. Ghosh, S. Chattopadhyay, P. Ghosh and R.K. Chaudhuri, Mol. Phys. 112 (24), 3206–3224 (2014). doi:10.1080/00268976.2014.938710