62. Mó O, Yáñez M, Del Bene JE, Alkorta L, Elguero J (2005) Cooperativity and proton transfer
in hydrogen-bonded triads. ChemPhysChem 6(7):1411–1418
63. Alkorta I, Elguero J, Solimannejad M (2008) Dihydrogen bond cooperativity in (HCCBeH)
(n) clusters. J Chem Phys 129(6):064115. doi:10.1063/1.2966007
64. Alkorta I, Blanco F, Elguero J (2009) A computational study of the cooperativity in clusters
of interhalogen derivatives. Struct Chem 20(1):63–71. doi:10.1007/s11224-008-9392-x
65. Grabowski SJ, Leszczynski J (2009) The enhancement of X-H center dot center dot center
dot pi hydrogen bond by cooperativity effects–Ab initio and QTAIM calculations. Chem
Phys 355(2–3):169–176. doi:10.1016/j.chemphys.2008.12.011
66. Alkorta I, Blanco F, Deya PM, Elguero J, Estarellas C, Frontera A, Quiñonero D (2010)
Cooperativity in multiple unusual weak bonds. Theor Chem Acc 126(1–2):1–14. doi:10.
1007/s00214-009-0690-1
67. Alkorta I, Blanco F, Elguero J (2010) Dihydrogen bond cooperativity in azaborane
derivatives. J Phys Chem A 114(32):8457–8462. doi:10.1021/jp1046694
68. Solimannejad M, Malekani M, Alkorta I (2011) Cooperativity between the hydrogen
bonding and halogen bonding in F 3 CX center dot center dot center dot NCH(CNH)center dot
center dot center dot NCH(CNH) complexes (X = Cl, Br). Mol Phys 109(13):1641–1648.
doi:10.1080/00268976.2011.582050
69. Del Bene JE, Alkorta I, Elguero J (2011) An ab initio study of cooperative effects in ternary
complexes X:CNH: Z with X, Z = CNH, FH, ClH, FCl, and HLi: structures, binding
energies, and spin-spin coupling constants across intermolecular bonds. Phys Chem Chem
Phys 13(31):13951–13961. doi:10.1039/c1cp20480g
70. Parra RD, Streu K (2011) Hydrogen bond cooperativity in polyols: a DFT and AIM study.
Comput Theor Chem 967(1):12–18. doi:10.1016/j.comptc.2011.03.027
71. Albrecht L, Boyd RJ, Mó O, Yáñez M (2012) Cooperativity between hydrogen bonds and
beryllium bonds in (H 2 O)(n)BeX 2 (n = 1-3, X = H, F) complexes. A new perspective. Phys
Chem Chem Phys 14(42):14540–14547. doi:10.1039/c2cp42534c
72. Karthikeyan S, Nagase S (2012) Origins of the stability of imidazole & imidazole,
benzene&imidazole, and benzene&indole dimers: CCSD(T)/CBS and SAPT calculations.
J Phys Chem A 116:1694–1700
73. Li QZ, Liu XF, Li R, Cheng JB, Li WZ (2012) Competition between dihydrogen bond and
beryllium bond in complexes between HBeH and HArF: a huge blue shift of distant H-Ar
stretch. Spectroc Acta Pt A-Molec Biomolec Spectr 90:135–140. doi:10.1016/j.saa.2012.01.
022
74. Vallejos MM, Lamsabhi A, Peruchena NM, Mó O, Yáñez M (2012) Microsolvation of
morpholine, a bidentate base—the importance of cooperativity. J Phys Org Chem 25(12):
1380–1390. doi:10.1002/poc.3053
75. Albrecht L, Boyd RJ, Mó O, Yáñez M (2014) Changing weak halogen bonds into strong
ones through cooperativity with beryllium bonds. J Phys Chem A 118:4205–4213
76. Bader RFW (1990) Atoms in molecules. A quantum theory. Clarendon Press, Oxford
77. Matta CF, Boyd RJ (2007) The quantum theory of atoms in molecules. Wiley-VCH,
Weinheim
78. Becke AD, Edgecombe KE (1990) A simple measure of electron localization in atomic and
molecular systems. J Chem Phys 92(9):5397–5403
79. Silvi B, Savin A (1994) Classification of chemical-bonds based on topological analysis of
electron localization functions. Nature 371(6499):683–686
80. Savin A, Nesper R, Wengert S, Fäsler TF (1997) ELF: the electron localization function.
Angew Chem Int Ed Engl 36:1808–1832
81. Reed AE, Weinhold F (1985) Natural localized molecular-orbitals. J Chem Phys 83(4):1736–
1740. doi:10.1063/1.449360
82. Belpassi L, Infante I, Tarantelli F, Visscher L (2008) The chemical bond between Au(I) and
the noble gases. Comparative study of NgAuF and NgAu(+) (Ng = Ar, Kr, Xe) by density
functional and coupled cluster methods. J Am Chem Soc 130(3):1048–1060. doi:10.1021/
ja0772647
17 Charge Transfer in Beryllium Bonds and Cooperativity …
487
in hydrogen-bonded triads. ChemPhysChem 6(7):1411–1418
63. Alkorta I, Elguero J, Solimannejad M (2008) Dihydrogen bond cooperativity in (HCCBeH)
(n) clusters. J Chem Phys 129(6):064115. doi:10.1063/1.2966007
64. Alkorta I, Blanco F, Elguero J (2009) A computational study of the cooperativity in clusters
of interhalogen derivatives. Struct Chem 20(1):63–71. doi:10.1007/s11224-008-9392-x
65. Grabowski SJ, Leszczynski J (2009) The enhancement of X-H center dot center dot center
dot pi hydrogen bond by cooperativity effects–Ab initio and QTAIM calculations. Chem
Phys 355(2–3):169–176. doi:10.1016/j.chemphys.2008.12.011
66. Alkorta I, Blanco F, Deya PM, Elguero J, Estarellas C, Frontera A, Quiñonero D (2010)
Cooperativity in multiple unusual weak bonds. Theor Chem Acc 126(1–2):1–14. doi:10.
1007/s00214-009-0690-1
67. Alkorta I, Blanco F, Elguero J (2010) Dihydrogen bond cooperativity in azaborane
derivatives. J Phys Chem A 114(32):8457–8462. doi:10.1021/jp1046694
68. Solimannejad M, Malekani M, Alkorta I (2011) Cooperativity between the hydrogen
bonding and halogen bonding in F 3 CX center dot center dot center dot NCH(CNH)center dot
center dot center dot NCH(CNH) complexes (X = Cl, Br). Mol Phys 109(13):1641–1648.
doi:10.1080/00268976.2011.582050
69. Del Bene JE, Alkorta I, Elguero J (2011) An ab initio study of cooperative effects in ternary
complexes X:CNH: Z with X, Z = CNH, FH, ClH, FCl, and HLi: structures, binding
energies, and spin-spin coupling constants across intermolecular bonds. Phys Chem Chem
Phys 13(31):13951–13961. doi:10.1039/c1cp20480g
70. Parra RD, Streu K (2011) Hydrogen bond cooperativity in polyols: a DFT and AIM study.
Comput Theor Chem 967(1):12–18. doi:10.1016/j.comptc.2011.03.027
71. Albrecht L, Boyd RJ, Mó O, Yáñez M (2012) Cooperativity between hydrogen bonds and
beryllium bonds in (H 2 O)(n)BeX 2 (n = 1-3, X = H, F) complexes. A new perspective. Phys
Chem Chem Phys 14(42):14540–14547. doi:10.1039/c2cp42534c
72. Karthikeyan S, Nagase S (2012) Origins of the stability of imidazole & imidazole,
benzene&imidazole, and benzene&indole dimers: CCSD(T)/CBS and SAPT calculations.
J Phys Chem A 116:1694–1700
73. Li QZ, Liu XF, Li R, Cheng JB, Li WZ (2012) Competition between dihydrogen bond and
beryllium bond in complexes between HBeH and HArF: a huge blue shift of distant H-Ar
stretch. Spectroc Acta Pt A-Molec Biomolec Spectr 90:135–140. doi:10.1016/j.saa.2012.01.
022
74. Vallejos MM, Lamsabhi A, Peruchena NM, Mó O, Yáñez M (2012) Microsolvation of
morpholine, a bidentate base—the importance of cooperativity. J Phys Org Chem 25(12):
1380–1390. doi:10.1002/poc.3053
75. Albrecht L, Boyd RJ, Mó O, Yáñez M (2014) Changing weak halogen bonds into strong
ones through cooperativity with beryllium bonds. J Phys Chem A 118:4205–4213
76. Bader RFW (1990) Atoms in molecules. A quantum theory. Clarendon Press, Oxford
77. Matta CF, Boyd RJ (2007) The quantum theory of atoms in molecules. Wiley-VCH,
Weinheim
78. Becke AD, Edgecombe KE (1990) A simple measure of electron localization in atomic and
molecular systems. J Chem Phys 92(9):5397–5403
79. Silvi B, Savin A (1994) Classification of chemical-bonds based on topological analysis of
electron localization functions. Nature 371(6499):683–686
80. Savin A, Nesper R, Wengert S, Fäsler TF (1997) ELF: the electron localization function.
Angew Chem Int Ed Engl 36:1808–1832
81. Reed AE, Weinhold F (1985) Natural localized molecular-orbitals. J Chem Phys 83(4):1736–
1740. doi:10.1063/1.449360
82. Belpassi L, Infante I, Tarantelli F, Visscher L (2008) The chemical bond between Au(I) and
the noble gases. Comparative study of NgAuF and NgAu(+) (Ng = Ar, Kr, Xe) by density
functional and coupled cluster methods. J Am Chem Soc 130(3):1048–1060. doi:10.1021/
ja0772647
17 Charge Transfer in Beryllium Bonds and Cooperativity …
487