31. Block S, Perloff A (1963) The direct determination of the crystal structure of NaB(OH) 4 2H 2 O.
Acta Crystallogr 16:1233–1238
32. Csetenyi LJ, Glasser FP, Howie RA (1993) Structure of sodium tetrahydroxyborate. Acta
Crystallogr C 49:1039–1041
33. Touboul M, Betourne E, Nowogrocki G (1995) Crystal structure and dehydration process of
Li(H 2 O) 4 B(OH) 4 .2H 2 O. J Solid State Chem 115:549–553
34. Zachariasen WH (1964) The crystal structure of lithium metaborate. Acta Crystallogr
17:749–751
35. Hohne E (1964) Die Kristallstruktur des LiB(OH) 4 . Z Chem 4:431–432
36. Fronczek FR, Aubry DA, Stanley GG (2001) Refinement of lithium tetrahydroxoborate with
low-temperature CCD data. Acta Crystallogr E 57:i62–i63
37. Onak TP, Landesman H, Williams RE, Shapiro I (1959) The B11 nuclear magnetic resonance
chemical shifts and spin coupling values for various compounds. J Phys Chem 63:1533–1535
38. Momii RK, Nachtrieb NH (1967) Nuclear magnetic resonance study of borate-polyborate
equilibria in aqueous solution. Inorg Chem 6:1189–1192
39. How MJ, Kennedy GR, Mooney EF (1969) The pH dependence of the boron-11
chemical-shift of borate-boric acid solutions. J Chem Soc D Chem Commun 267–268
40. Smith HDJ, Wiersema RJ (1972) Boron-11 nuclear magnetic resonance study of polyborate
ions in solution. Inorg Chem 11:1152–1154
41. Covington AK, Newman KE (1973) Base dissociation constant of the borate ion from 11B
chemical shifts. J Inorg Nucl Chem 35:3257–3262
42. Henderson WG, How MJ, Kennedy GR, Mooney EF (1973) The interconversion of aqueous
boron species and the interaction of borate with diols: a 11B N.M.R. study. Carbohydrate Res
28:1–12
43. Janda R, Heller G (1979) 11B–NMR-spektroskopische Untersuchungen an waessrigen
Polyboratloesungen. Z Naturforsch B 34:1078–1083
44. Epperlein BW, Lutz O, Schwenk A (1975) Fourier-Kernresonanzuntersuchungen an 10B und
11B in Waessriger Loesung. Z Naturforsch A 30:955–958
45. Salentine CG (1983) High-field 11B NMR of alkali borates. Aqueous polyborate equilibria.
Inorg Chem 22:3920–3924
46. Frisch MJ et al (2004) Gaussian 03, Revision D.02. Gaussian Inc., Wallingford, CT
47. Gupta A, Tossell JA (1981) A theoretical study of bond distances, X-ray spectra and electron
density distributions in borate polyhedra. Phys Chem Miner 7:159–164
48. Gupta A, Tossell JA (1983) Quantum mechanical studies of distortions and polymerization of
borate polyhedra. Am Miner 68:989–995
49. Zhang ZG, Boisen MBJ, Finger LW, Gibbs GV (1985) Molecular mimicry of the geometry
and charge density distribution of polyanions in borate minerals. Am Miner 70:1238–1247
50. Zaki K, Pouchan C (1995) Vibrational analysis of orthoboric acid H 3 BO 3 from ab initio
second-order perturbation calculations. Chem Phys Lett 236:184–188
51. Tian SX, Xu KZ, Huang M-B, Chen XJ, Yang JL, Jia CC. Theoretical study on infrared
vibrational spectra of boric-acid in gas-phase using density functional methods. J Mol Struct
(Theochem) 459:223–227, 459
52. Tachikawa M (2004) A density functional study on hydrated clusters of orthoboric acid, B
(OH) 3 (H 2 O)n (n = 1–5). J Mol Struct (Theochem) 710:139–150
53. Stefani D, Pashalidis I, Nicolaides AV (2008) A computational study of the conformations of
the boric acid (B(OH) 3 ), its conjugate base ((HO) 2 BO
–
) and borate anion (B(OH) 4
–
). J Mol
Struct (Theochem) 853:33–38
54. Zhou Y, Fang C, Fang Y, Zhu F (2011) Polyborates in aqueous borate solution: a Raman and
DFT theory investigation. Spectrochim Acta A 83:82–87
55. Ananthakrishnan R (1936) The Raman spectra of some boron compounds (methyl borate,
ethyl borate, boron tri-bromide and boric acid). Proc Indian Acad Sci A 4:74–81
56. Ananthakrishnan R (1937) The Raman spectra of crystal powders. IV. Some organic and
inorganic compounds. Proc Indian Acad Sci A 5:200–221
57. Hibben JH (1938) The constitution of some boric oxide compounds. Am J Sci A 35:113–125
176
C. C. Pye
Acta Crystallogr 16:1233–1238
32. Csetenyi LJ, Glasser FP, Howie RA (1993) Structure of sodium tetrahydroxyborate. Acta
Crystallogr C 49:1039–1041
33. Touboul M, Betourne E, Nowogrocki G (1995) Crystal structure and dehydration process of
Li(H 2 O) 4 B(OH) 4 .2H 2 O. J Solid State Chem 115:549–553
34. Zachariasen WH (1964) The crystal structure of lithium metaborate. Acta Crystallogr
17:749–751
35. Hohne E (1964) Die Kristallstruktur des LiB(OH) 4 . Z Chem 4:431–432
36. Fronczek FR, Aubry DA, Stanley GG (2001) Refinement of lithium tetrahydroxoborate with
low-temperature CCD data. Acta Crystallogr E 57:i62–i63
37. Onak TP, Landesman H, Williams RE, Shapiro I (1959) The B11 nuclear magnetic resonance
chemical shifts and spin coupling values for various compounds. J Phys Chem 63:1533–1535
38. Momii RK, Nachtrieb NH (1967) Nuclear magnetic resonance study of borate-polyborate
equilibria in aqueous solution. Inorg Chem 6:1189–1192
39. How MJ, Kennedy GR, Mooney EF (1969) The pH dependence of the boron-11
chemical-shift of borate-boric acid solutions. J Chem Soc D Chem Commun 267–268
40. Smith HDJ, Wiersema RJ (1972) Boron-11 nuclear magnetic resonance study of polyborate
ions in solution. Inorg Chem 11:1152–1154
41. Covington AK, Newman KE (1973) Base dissociation constant of the borate ion from 11B
chemical shifts. J Inorg Nucl Chem 35:3257–3262
42. Henderson WG, How MJ, Kennedy GR, Mooney EF (1973) The interconversion of aqueous
boron species and the interaction of borate with diols: a 11B N.M.R. study. Carbohydrate Res
28:1–12
43. Janda R, Heller G (1979) 11B–NMR-spektroskopische Untersuchungen an waessrigen
Polyboratloesungen. Z Naturforsch B 34:1078–1083
44. Epperlein BW, Lutz O, Schwenk A (1975) Fourier-Kernresonanzuntersuchungen an 10B und
11B in Waessriger Loesung. Z Naturforsch A 30:955–958
45. Salentine CG (1983) High-field 11B NMR of alkali borates. Aqueous polyborate equilibria.
Inorg Chem 22:3920–3924
46. Frisch MJ et al (2004) Gaussian 03, Revision D.02. Gaussian Inc., Wallingford, CT
47. Gupta A, Tossell JA (1981) A theoretical study of bond distances, X-ray spectra and electron
density distributions in borate polyhedra. Phys Chem Miner 7:159–164
48. Gupta A, Tossell JA (1983) Quantum mechanical studies of distortions and polymerization of
borate polyhedra. Am Miner 68:989–995
49. Zhang ZG, Boisen MBJ, Finger LW, Gibbs GV (1985) Molecular mimicry of the geometry
and charge density distribution of polyanions in borate minerals. Am Miner 70:1238–1247
50. Zaki K, Pouchan C (1995) Vibrational analysis of orthoboric acid H 3 BO 3 from ab initio
second-order perturbation calculations. Chem Phys Lett 236:184–188
51. Tian SX, Xu KZ, Huang M-B, Chen XJ, Yang JL, Jia CC. Theoretical study on infrared
vibrational spectra of boric-acid in gas-phase using density functional methods. J Mol Struct
(Theochem) 459:223–227, 459
52. Tachikawa M (2004) A density functional study on hydrated clusters of orthoboric acid, B
(OH) 3 (H 2 O)n (n = 1–5). J Mol Struct (Theochem) 710:139–150
53. Stefani D, Pashalidis I, Nicolaides AV (2008) A computational study of the conformations of
the boric acid (B(OH) 3 ), its conjugate base ((HO) 2 BO
–
) and borate anion (B(OH) 4
–
). J Mol
Struct (Theochem) 853:33–38
54. Zhou Y, Fang C, Fang Y, Zhu F (2011) Polyborates in aqueous borate solution: a Raman and
DFT theory investigation. Spectrochim Acta A 83:82–87
55. Ananthakrishnan R (1936) The Raman spectra of some boron compounds (methyl borate,
ethyl borate, boron tri-bromide and boric acid). Proc Indian Acad Sci A 4:74–81
56. Ananthakrishnan R (1937) The Raman spectra of crystal powders. IV. Some organic and
inorganic compounds. Proc Indian Acad Sci A 5:200–221
57. Hibben JH (1938) The constitution of some boric oxide compounds. Am J Sci A 35:113–125
176
C. C. Pye