83. George J, Deringer VL, Dronskowski R (2014) Cooperativity of halogen, chalcogen, and
pnictogen bonds in infinite molecular chains by electronic structure theory. J Phys Chem A
118:3193–3200
84. Legon AC, Roberts BP, Wallwork AL (1990) Rotational spectra and geometries of the
gas-phase dimers (CH4, HF) and (CH4, HCl) Chem. Phys Lett 173:107–114
85. Stevens WJ, Fink WH (1987) Frozen fragment reduced variational space analysis of
hydrogen bonding interactions. Application to the water dimer. Chem Phys Lett 139:15–22
86. Popelier PLA (1998) Characterization of a dihydrogen bond on the basis of the electron
density. J Phys Chem A 102:1873–1878
87. Morrison CA, Siddick MM (2004) Dihydrogen bonds in solid BH 3 NH 3 . Angew Chem Int Ed
116:4780–4782
88. Matta CF, Hernández-Trujillo J, Tang T, Bader RFW (2003) Hydrogen–hydrogen bonding: a
stabilizing interaction in molecules and crystals. Chem Eur J 9:1940–1951
89. Scienomics (2014) MAPS platform, version 3.4, France
90. Valiev M, Bylaska EJ, Govind N, Kowalski K, Straatsma TP, van Dam HJJ, Wang D,
Nieplocha J, Apra E, Windus TL, de Jong WA (2010) NWChem: a comprehensive and
scalable open-source solution for large scale molecular simulations. Comput Phys Commun
181:1477–1489
91. Richardson TB, de Gala S, Crabtree PE, Siegbahn MRH (1995) Unconventional hydrogen
bonds: intermolecular B-H···H-N interactions. J Am Chem Soc 117:12875–12876
92. Matito E, Poater J, Duran M, Solà M (2006) Electron fluctuation in pericyclic and
pseudopericiclyc reations. Eur J Chem Phys Phys Chem 7:111–113
93. Gillet N, Chaudret R, Contreras-Garcia J, Yang W, Silvi B, Piquemal J-P (2012) Coupling
quantum interpretative techniques: another look at chemical mechanism in organic reactions.
J Chem Theory Comput 8:3993–3997
94. Woodward RB, Hoffmann RJ (1965) Selection rules for concerted cycloaddition reactions.
J Am Chem Soc 87:2046–2048
95. Houk KN, Li Y, Evanseck JD (1992) Transition structures of hydrocarbon pericyclic
reactions. Angew Chim Int Ed 31:682–708
96. Kirmse W, Rondan NG, Houk KN (1984) Stereoselective substituent effects on conrotatory
electrocyclic reaction of cyclobutenes. J Am Chem Soc 106:7989–7991
97. Rondan NG, Houk KN (1984) Theory of stereoselection in conrotatory electrocyclic
reactions of substitued cyclobutenes. J Am Chem Soc 107:2099–2111
98. Deward MJS (1989) A critique of frontier orbital theory. J Mol Struct (Theochem) 200:301–
323
99. Ponec R, Yuzhakov G, Pecka J (1996) Similarity approach to chemical reactivity.
Torquoselectivity in pericyclic reactions. J Math Chem 20:301–310
100. De Courcy B, Dognon J-P, Clavaguéra C, Gresh N, Piquemal J-P (2011) Interactions within
the Alcohol Dehydrogenase (ADH) Zn(II)-metalloenzyme active site: interplay between
subvalence, electron correlation/dispersion and charge transfer/induction effects. Int J
Quantum Chem 111:1213–1221
101. Lee Y-M, Lim C (2011) Factors controlling the reactivity of zinc finger cores. J Am Chem
Soc 133:8691–8703
18 A Complete NCI Perspective: From New Bonds to Reactivity
527
pnictogen bonds in infinite molecular chains by electronic structure theory. J Phys Chem A
118:3193–3200
84. Legon AC, Roberts BP, Wallwork AL (1990) Rotational spectra and geometries of the
gas-phase dimers (CH4, HF) and (CH4, HCl) Chem. Phys Lett 173:107–114
85. Stevens WJ, Fink WH (1987) Frozen fragment reduced variational space analysis of
hydrogen bonding interactions. Application to the water dimer. Chem Phys Lett 139:15–22
86. Popelier PLA (1998) Characterization of a dihydrogen bond on the basis of the electron
density. J Phys Chem A 102:1873–1878
87. Morrison CA, Siddick MM (2004) Dihydrogen bonds in solid BH 3 NH 3 . Angew Chem Int Ed
116:4780–4782
88. Matta CF, Hernández-Trujillo J, Tang T, Bader RFW (2003) Hydrogen–hydrogen bonding: a
stabilizing interaction in molecules and crystals. Chem Eur J 9:1940–1951
89. Scienomics (2014) MAPS platform, version 3.4, France
90. Valiev M, Bylaska EJ, Govind N, Kowalski K, Straatsma TP, van Dam HJJ, Wang D,
Nieplocha J, Apra E, Windus TL, de Jong WA (2010) NWChem: a comprehensive and
scalable open-source solution for large scale molecular simulations. Comput Phys Commun
181:1477–1489
91. Richardson TB, de Gala S, Crabtree PE, Siegbahn MRH (1995) Unconventional hydrogen
bonds: intermolecular B-H···H-N interactions. J Am Chem Soc 117:12875–12876
92. Matito E, Poater J, Duran M, Solà M (2006) Electron fluctuation in pericyclic and
pseudopericiclyc reations. Eur J Chem Phys Phys Chem 7:111–113
93. Gillet N, Chaudret R, Contreras-Garcia J, Yang W, Silvi B, Piquemal J-P (2012) Coupling
quantum interpretative techniques: another look at chemical mechanism in organic reactions.
J Chem Theory Comput 8:3993–3997
94. Woodward RB, Hoffmann RJ (1965) Selection rules for concerted cycloaddition reactions.
J Am Chem Soc 87:2046–2048
95. Houk KN, Li Y, Evanseck JD (1992) Transition structures of hydrocarbon pericyclic
reactions. Angew Chim Int Ed 31:682–708
96. Kirmse W, Rondan NG, Houk KN (1984) Stereoselective substituent effects on conrotatory
electrocyclic reaction of cyclobutenes. J Am Chem Soc 106:7989–7991
97. Rondan NG, Houk KN (1984) Theory of stereoselection in conrotatory electrocyclic
reactions of substitued cyclobutenes. J Am Chem Soc 107:2099–2111
98. Deward MJS (1989) A critique of frontier orbital theory. J Mol Struct (Theochem) 200:301–
323
99. Ponec R, Yuzhakov G, Pecka J (1996) Similarity approach to chemical reactivity.
Torquoselectivity in pericyclic reactions. J Math Chem 20:301–310
100. De Courcy B, Dognon J-P, Clavaguéra C, Gresh N, Piquemal J-P (2011) Interactions within
the Alcohol Dehydrogenase (ADH) Zn(II)-metalloenzyme active site: interplay between
subvalence, electron correlation/dispersion and charge transfer/induction effects. Int J
Quantum Chem 111:1213–1221
101. Lee Y-M, Lim C (2011) Factors controlling the reactivity of zinc finger cores. J Am Chem
Soc 133:8691–8703
18 A Complete NCI Perspective: From New Bonds to Reactivity
527