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86. Bartocci A, Cappelletti D, Pirani F, Tarantelli F, Belpassi L (2014) Intermolecular interaction
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9916. doi:10.1021/ic501574e
90. Marchione D, Belpassi L, Bistoni G, Macchioni A, Tarantelli F, Zuccaccia D (2014) The
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91. Ciancaleoni G, Biasiolo L, Bistoni G, Macchioni A, Tarantelli F, Zuccaccia D, Belpassi L
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94. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G,
Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP,
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Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery Jr.
JA, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN,
Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J,
Cossi M, Rega N, Millam JM, 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,
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96. Velde G, Bickelhaupt FM, Baerends EJ, Guerra CF, Van Gisbergen SJA, Snijders JG,
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1056
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488
K. Mykolayivna Lemishko et al.
Scribano Y (2010) Charge-transfer energy in the water-hydrogen molecular aggregate
revealed by molecular-beam scattering experiments, charge displacement analysis, and
ab initio calculations. J Am Chem Soc 132(37):13046–13058. doi:10.1021/ja1056642
84. Bistoni G, Belpassi L, Tarantelli F, Pirani F, Cappelletti D (2011) Charge-displacement
analysis of the interaction in the ammonia-noble gas complexes. J Phys Chem A 115(51):
14657–14666. doi:10.1021/jp208859x
85. Cappelletti D, Ronca E, Belpassi L, Tarantelli F, Pirani F (2012) Revealing charge-transfer
effects in gas-phase water chemistry. Acc Chem Res 45(9):1571–1580. doi:10.1021/
ar3000635
86. Bartocci A, Cappelletti D, Pirani F, Tarantelli F, Belpassi L (2014) Intermolecular interaction
in the H 2 S-H-2 complex: molecular beam scattering experiments and ab-inito calculations.
J Phys Chem A 118(33):6440–6450. doi:10.1021/jp502170g
87. Salvi N, Belpassi L, Tarantelli F (2010) On the Dewar-Chatt-Duncanson model for catalytic
gold(I) complexes. Chem-Eur J 16(24):7231–7240. doi:10.1002/chem.201000608
88. Bistoni G, Belpassi L, Tarantelli F (2013) Disentanglement of donation and back-donation
effects on experimental observables: a case study of gold-ethyne complexes. Angew Chem
Int Ed 52(44):11599–11602. doi:10.1002/anie.201305505
89. Ciancaleoni G, Scafuri N, Bistoni G, Macchioni A, Tarantelli F, Zuccaccia D, Belpassi L
(2014) When the Tolman electronic parameter fails: a comparative DFT and charge
displacement study of (L)Ni(CO)(3) (0/-) and (L)Au(CO)(0/+). Inorg Chem 53(18):9907–
9916. doi:10.1021/ic501574e
90. Marchione D, Belpassi L, Bistoni G, Macchioni A, Tarantelli F, Zuccaccia D (2014) The
chemical bond in gold(I) complexes with N-heterocyclic carbenes. Organometallics 33(16):
4200–4208. doi:10.1021/om5003667
91. Ciancaleoni G, Biasiolo L, Bistoni G, Macchioni A, Tarantelli F, Zuccaccia D, Belpassi L
(2015) Selectively measuring pi back-Donation in gold(I) Complexes by NMR spectroscopy.
Chem-Eur J 21(6):2467–2473. doi:10.1002/chem.201406049
92. Becke AD (1993) J Chem Phys 98:5648–5652
93. Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785–789.
94. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, 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 M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN,
Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J,
Cossi M, Rega N, Millam JM, 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 O, Foresman JB, Ortiz JV, Cioslowski J,
Fox DJ (2009) Gaussian09, Revision A.02. Gaussian09, Revision A.02 edn. Gaussian, Inc.,
Wallingford CT
95. Dunning TH (1989) Gaussian-basis sets for use in correlated molecular calculations. 1. the
atoms boron through neon and hydrogen. J Chem Phys 90(2):1007–1023
96. Velde G, Bickelhaupt FM, Baerends EJ, Guerra CF, Van Gisbergen SJA, Snijders JG,
Ziegler T (2001) Chemistry with ADF. J Comput Chem 22(9):931–967. doi:10.1002/jcc.
1056
97. Keith TA (2013) AIMAll (Version 13.05.06). AIMAll (Version 13.05.06) Gristmill
Software, Overland Park, KS, 2013. aim.tkgristmill.com
98. Noury S, Krokidis X, Fuster F, Silvi B (1999) Computational tools for the electron
localization function topological analysis. Comput Chem 23(6):597–604
99. Glendening ED, Badenhoop JK, Reed AE, Carpenter JE, Bohmann JA, Morales CM,
Weinhold F (2004) NBO 5.G. http://www.chem.wisc.edu/*nbo5 edn. Theoretical
Chemistry Institute, University of Wisconsin, Madison, WI
488
K. Mykolayivna Lemishko et al.